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2002-09-24 | Giant entropy change at the co-occurrence of structural and magnetic transitions in the Ni2.19Mn0.81Ga Heusler alloy | In this paper we report the existence of a giant magnetocaloric effect (MCE)
in a intermetallic compound non-containing rare-earth. This effect is
associated with the concomitant occurrence of a structural and a magnetic
transition. The result has been compared with that obtained in a parent
compound in which magnetic ... | 0209564v2 |
2009-06-04 | Giant diamagnetism in half-metallic Co$_{2}$CrAl Heusler alloy | A giant diamagnetism in the Co$_{2}$CrAl compounds, in both bulk and thin
film, below a certain temperature ($T_z$) was observed. Above $T_z$, the
compound behaves as an ordinary ferromagnet. The diamagnetic alignment might be
initiated by the Landau diamagnetism because of the half-metallic properties
and the pinning ... | 0906.0824v1 |
2015-09-18 | Electron-phonon-averaged approximation for first-principles computations of electron relaxation times and transport properties in semiconductor materials | We present a simple and efficient approximation to the electron-phonon
scattering rate suitable for high-throughput screening of candidate materials
for thermoelectric devices, based on electronic transport. The method is
applied to calculate the electronic transport coefficients of half-Heusler
compounds, showing agre... | 1509.05800v2 |
2016-02-01 | Anti-sites disordering suppression of the possible phase transition in Mn2CrGa | Theoretical and experimental characterizations of Mn2CrGa compound in regard
to the possibility of phase transformation have been carried out in this work.
Under a high ordering L21 structure, this compound has the potential to be a
martensite phase transition material. However, experimental results show a
severe disor... | 1602.00397v1 |
2016-07-13 | Unraveling the dominant phonon scattering mechanism in thermoelectric compound ZrNiSn | Determining defect types and concentrations remains a big challenge of
semiconductor materials science. By using ab-initio thermal conductivity
calculations we reveal that Ni/vacancy antisites, and not the previously
claimed Sn/Zr antisites, are the dominant defects affecting thermal transport
in half-Heusler compound ... | 1607.03624v1 |
2017-07-26 | Magnetism from intermetallics and perovskite oxides | This work has been presented by RJCV to obtain his PhD degree at Fluminense
Federal University, in March of 2017. We focused on the synthesis of compounds
and then on their magneto-strucutral characterization; mainly due to the
interplay of these physical properties. We have prepared intermetallic alloys
(including Heu... | 1707.09868v2 |
2005-06-28 | Geometric, electronic, and magnetic structure of Co$_2$FeSi: Curie temperature and magnetic moment measurements and calculations | In this work a simple concept was used for a systematic search for new
materials with high spin polarization. It is based on two semi-empirical
models. Firstly, the Slater-Pauling rule was used for estimation of the
magnetic moment. This model is well supported by electronic structure
calculations. The second model was... | 0506729v4 |
2006-09-22 | Electronic structure, magnetism, and disorder in the Heusler compound Co$_2$TiSn | Polycrystalline samples of the half-metallic ferromagnet Heusler compound
Co$_2$TiSn have been prepared and studied using bulk techniques (X-ray
diffraction and magnetization) as well as local probes ($^{119}$Sn M\"ossbauer
spectroscopy and $^{59}$Co nuclear magnetic resonance spectroscopy) in order to
determine how di... | 0609578v2 |
2014-01-10 | Finding unprecedentedly low-thermal-conductivity half-Heusler semiconductors via high-throughput materials modeling | The lattice thermal conductivity ({\kappa}{\omega}) is a key property for
many potential applications of compounds. Discovery of materials with very low
or high {\kappa}{\omega} remains an experimental challenge due to high costs
and time-consuming synthesis procedures. High-throughput computational
pre-screening is a ... | 1401.2439v2 |
2016-02-03 | Robust tunability of magnetorestance in Half-Heusler RPtBi (R = Gd, Dy, Tm, and Lu) compounds | We present the magnetic field dependencies of transport properties for
$R$PtBi ($R$ = Gd, Dy, Tm, and Lu) half-Heusler compounds. Temperature and
field dependent resistivity measurements of high quality $R$PtBi single
crystals reveal an unusually large, non-saturating magnetoresistance (MR) up to
300 K under a moderate... | 1602.01194v1 |
2019-12-21 | Non-collinear antiferromagnetic states in Ru-based Heusler compounds induced by biquadratic coupling | We investigate the magnetic properties of Ru$_{2}$Mn$Z$ ($Z$ = Sn, Sb, Ge,
Si) chemically ordered full Heusler compounds for zero as well as finite
temperatures. Based on first principles calculations we derive the interatomic
isotropic bilinear and biquadratic couplings between Mn atoms from the
paramagnetic state. We... | 1912.10299v1 |
2020-11-20 | Mechanical, optoelectronic and thermoelectric properties of half-Heusler p-type semiconductor BaAgP: A DFT investigation | We have explored the mechanical, electronic, optical and thermoelectric
properties of p-type half-Heusler compound BaAgP for the first time using
density functional theory based calculations. The mechanical and dynamical
stability of this compound is confirmed by studying the Born stability criteria
and phonon dispersi... | 2011.10506v1 |
2021-10-30 | Self Doping for Synergistically Tuning the Electronic and Thermal Transport Coefficients in n-type Half-Heuslers | Ternary intermetallic half-Heusler (HH) compounds (XYZ) with 18 valence
electron count viz. ZrCoSb, ZrNiSn, and ZrPdSn, have revealed promising
thermoelectric properties. Exemplarily, it has been experimentally observed
that a slight change in the content of Y-site atoms (by ~3-12.5% i.e., m =0.03,
0.125 in ZrY(1+m)Z) ... | 2111.00186v1 |
2022-07-20 | Tunable phase transitions in half-Heusler TbPtBi compound | We report various phase transitions in half-Heusler TbPtBi compound using
Density Functional Theory (DFT). Specifically, inclusion of spin-orbit coupling
(SOC) leads to band inversion resulting in transition from the metallic to the
topological semimetallic phase. However, in presence of SOC, there is a phase
transitio... | 2207.09704v4 |
2009-11-03 | Seebeck coefficients of half-metallic ferromagnets | In this report the Co2 based Heusler compounds are discussed as potential
materials for spin voltage generation. The compounds were synthesized by
arcmelting and consequent annealing. Band structure calculations were performed
and revealed the compounds to be half-metallic ferromagnets. Magnetometry was
performed on th... | 0911.0553v1 |
2023-06-26 | Large saturation moment and high ferromagnetic transition temperature in a structurally disordered inverse Heusler alloy Fe2RuGe | We report the successful synthesis of a new 4$d$ based polycrystalline
inverse Heusler alloy Fe$_2$RuGe by an arc melting process and have studied in
detail its structural, magnetic and transport properties complemented with
first principle calculations. X-ray and neutron diffraction, Extended X-ray
Absorption Fine Str... | 2306.14831v1 |
2016-03-03 | Predicted superconductivity of Ni2VAl and pressure dependence of superconductivity in Ni2NbX (X = Al, Ga and Sn) and Ni2VAl | A first-principles study of the electronic and superconducting properties of
the Ni$_2$VAl Heusler compound is presented. The electron-phonon coupling
constant of $\lambda_{ep}$ = 0.68 is obtained, which leads to a superconducting
transition temperature of T$_c$ = $\sim$4 $K$ (assuming a Coulomb
pseudopotential $\mu^*$... | 1603.01104v1 |
2020-03-11 | High Thermoelectric Performance and Defect Energetics of Multi-pocketed Full-Heusler Compounds | We report first-principles density-functional study of electron-phonon
interactions and thermoelectric transport properties of full-Heusler compounds
Sr$_{2}$BiAu and Sr$_{2}$SbAu. Our results show that ultrahigh intrinsic bulk
thermoelectric performance across a wide range of temperatures is physically
possible and po... | 2003.05506v3 |
2006-11-17 | Electronic structure and magnetism in doped semiconducting half-Heusler compounds | We have studied in details the electronic structure and magnetism in M (Mn
and Cr) doped semiconducting half-Heusler compounds FeVSb, CoTiSb and NiTiSn
(XM$_{x}$Y$_{1-x}$Z) in a wide concentration range using local-spin density
functional method in the framework of tight-binding linearized muffin tin
orbital method(TB-... | 0611478v1 |
2013-07-24 | μSR and NMR study of the superconducting Heusler compound YPd2Sn | We report on muon spin rotation/relaxation and $^{119}$Sn nuclear magnetic
resonance (NMR) measurements to study the microscopic superconducting and
magnetic properties of the Heusler compound with the highest superconducting
transition temperature, \ypd\ ($T_c=5.4$ K). Measurements in the vortex state
provide the temp... | 1307.6386v2 |
2017-07-13 | The role of grain boundary scattering in reducing the thermal conductivity of polycrystalline XNiSn (X = Hf, Zr, Ti) half-Heusler alloys | Thermoelectric application of half-Heusler compounds suffers from their
fairly high thermal conductivities. Insight into how effective various
scattering mechanisms are in reducing the thermal conductivity of fabricated
XNiSn compounds (X = Hf, Zr, Ti, and mixtures thereof) is therefore crucial.
Here, we show that such... | 1707.04302v2 |
2020-11-03 | Fully-Compensated Ferrimagnetic Spin Filter Materials within the Cr$\textit{M}\textit{N}$Al Equiatomic Quaternary Heusler Alloys | XX'YZ equiatomic quaternary Heusler alloys (EQHA's) containing Cr, Al, and
select Group IVB elements ($\textit{M}$ = Ti, Zr, Hf) and Group VB elements
($\textit{N}$ = V, Nb, Ta) were studied using state-of-the-art density
functional theory to determine their effectiveness in spintronic applications.
Each alloy is class... | 2011.01389v1 |
2021-01-04 | Influence of the martensitic transformation kinetics on the magnetocaloric effect in Ni-Mn-In | The inverse magnetocaloric effect (MCE) in Ni-Mn-based Heusler compounds
occurs during the magnetostructural transition between low-temperature,
low-magnetization martensite and high-temperature, high-magnetization
austenite. In this study, we analyze the metamagnetic transformation of a
$Ni_{49.8}Mn_{35}In_{15.2}$ com... | 2101.00840v1 |
2013-11-20 | Nuclear magnetic resonance study of thin Co$_2$FeAl$_{0.5}$Si$_{0.5}$ Heusler films with varying thickness | Type, degree and evolution of structural order are important aspects for
understanding and controlling the properties of highly spin polarized Heusler
compounds, in particular with respect to the optimal film growth procedure. In
this work, we compare the structural order and the local magnetic properties
revealed by n... | 1311.5070v2 |
2014-08-19 | Phase formation characteristics and magnetic properties of bulk Ni2MnGe Heusler alloy | We have systemically studied the effects of annealing temperature and alloy
composition on the structural and magnetic properties of bulk Ni$_{2}$MnGe and
Ni$_{2.1}$Mn$_{0.9}$Ge Heusler alloys. We have observed that both annealing
temperature and the alloy composition drastically alter the phases found in the
samples d... | 1408.4241v1 |
2015-06-23 | Design of compensated ferrimagnetic Heusler alloys for giant tunable exchange bias | The discovery of materials with improved functionality can be accelerated by
rational material design. Heusler compounds with tunable magnetic sublattices
allow to implement this concept to achieve novel magnetic properties. Here, we
have designed a family of Heusler alloys with a compensated ferrimagnetic
state. In th... | 1506.07028v1 |
2021-07-10 | Anisotropic exchange and non-collinear antiferromagnets on a noncentrosymmetric fcc structure as in the half-Heuslers | One of the signatures of the face-centered cubic (fcc) antiferromagnet as a
typical example of a geometrically frustrated system is the large ground state
degeneracy of the classical nearest neighbor and next-nearest neighbor
Heisenberg (isotropic) model on this lattice. In particular, collinear states
are degenerate w... | 2107.04906v2 |
2019-07-05 | Tunability of domain structure and magnonic spectra in antidot arrays of Heusler alloy | Materials suitable for magnonic crystals demand low magnetic damping and long
spin wave (SW) propagation distance. In this context Co based Heusler compounds
are ideal candidates for magnonic based applications. In this work, antidot
arrays (with different shapes) of epitaxial
$\mathrm{Co}_2\mathrm{Fe}_{0.4}\mathrm{Mn}... | 1907.02746v1 |
2020-08-31 | Robust topological Hall effect driven by tunable noncoplanar magnetic state in Mn-Pt-In inverse tetragonal Heusler alloys | Manipulation of magnetic ground states by effective control of competing
magnetic interactions has led to the finding of many exotic magnetic states. In
this direction, the tetragonal Heusler compounds consisting of multiple
magnetic sublattices and crystal symmetry favoring chiral Dzyaloshinskii-Moriya
interaction (DM... | 2008.13505v1 |
2017-06-11 | First principles study of the structural phase stability and magnetic order in various structural phases of Mn$_2$FeGa | We investigate the structural and magnetic properties of Mn$_{2}$FeGa for
different phases(cubic, hexagonal and tetragonal) reported experimentally using
density functional theory. The relative structural stabilities, and the
possible phase transformation mechanisms are discussed using results for total
energy, electro... | 1706.03425v1 |
2017-10-05 | First-principles investigation of competing magnetic interactions in (Mn,Fe)Ru$_2$Sn Heusler solid solutions | Many Heusler compounds possess magnetic properties well-suited for
applications as spintronic materials. The pseudo-binary
Mn$_{0.5}$Fe$_{0.5}$Ru$_2$Sn, formed as a solid solution of two full Heuslers,
has recently been shown to exhibit exchange hardening suggestive of two
magnetic phases, despite existing as a \textit... | 1710.02089v1 |
2020-03-12 | Semi-adsorption-controlled growth window for half Heusler FeVSb epitaxial films | The electronic, magnetic, thermoelectric, and topological properties of
Heusler compounds (composition $XYZ$ or $X_2 YZ$) are highly sensitive to
stoichiometry and defects. Here we establish the existence and experimentally
map the bounds of a \textit{semi} adsorption-controlled growth window for
semiconducting half He... | 2003.05971v2 |
2022-08-11 | Controlling the balance between remote, pinhole, and van der Waals epitaxy of Heusler films on graphene/sapphire | Remote epitaxy on monolayer graphene is promising for synthesis of highly
lattice mismatched materials, exfoliation of free-standing membranes, and
re-use of expensive substrates. However, clear experimental evidence of a
remote mechanism remains elusive. In many cases, due to contaminants at the
transferred graphene/s... | 2208.05927v1 |
2023-11-03 | Giant tunneling magnetoresistance in Fe$_2$CrSi/Fe$_2$TiSi/Fe$_2$CrSi magnetic tunnel junction | We propose a theoretical model for an all-Heusler magnetic tunnel junction
that uses two Heusler compounds: Fe$_2$CrSi and Fe$_2$TiSi, both of which can
be experimentally synthesized. Fe$_2$CrSi is a half-metallic ferromagnet,
making it a promising material for efficient spin injection in magnetic random
access memorie... | 2311.01772v1 |
2020-04-02 | $d$ band filling and magnetic phase separation in transition metal-doped Mn$_3$SnC | The structural and magnetic properties of transition metal-doped Mn$_3$SnC
are studied with an aim to understand the effect of transition metal atom on
magnetostructural properties of the antiperovskite compound. The doped
Mn$_{2.8}$T$_{0.2}$SnC (T = Cr, Fe, Co, Ni and Cu) compounds show a distinctly
different magnetic... | 2004.00804v1 |
2015-03-01 | Anomalous Hall effect and current spin polarization in Co$_2$FeX (X = Al, Ga, In, Si, Ge, and Sn) Heusler compounds: A systematic {\it ab initio} study | In this paper, we perform a systematic {\it ab initio} study of two principal
spin-related phenomena, namely, anomalous Hall effect and current spin
polarization, in Co$_2$Fe-based Heusler compounds Co$_2$FeX (X = Al, Ga, In,
Si, Ge, Sn) within the generalized gradient approximation (GGA). The accurate
full-potential l... | 1503.00204v1 |
2019-04-08 | Two functionals approach in DFT for the prediction of thermoelectric properties of Fe$_{2}$ScX (X = P, As, Sb) full Heusler compounds | In the quest of new thermoelectric (TE) materials with high power factors,
full-Heusler compounds having flat band are found to be promising candidates.
In this direction, Fe$_{2}$ScX (X=P,As,Sb) compounds are investigated using mBJ
for the band gap and SCAN to describe the electronic bands and phonon
properties for TE... | 1904.04322v1 |
2002-03-26 | Origin and Properties of the Gap in the Half-Ferromagnetic Heusler Alloys | We study the origin of the gap and the role of chemical composition in the
half-ferromagnetic Heusler alloys using the full-potential screened KKR method.
In the paramagnetic phase the C1_b compounds, like NiMnSb, present a gap.
Systems with 18 valence electrons, Z_t, per unit cell, like CoTiSb, are
semiconductors, but... | 0203534v3 |
2005-04-26 | First-principles study of exchange interactions and Curie temperatures of half-metallic ferrimagnetic full Heusler alloys Mn2VZ (Z=Al, Ge) | We report the parameter-free, density functional theory calculations of
interatomic exchange interactions and Curie temperatures of half-metallic
ferrimagnetic full Heusler alloys Mn2VZ (Z=Al, Ge). To calculate the
interatomic exchange interactions we employ the frozen-magnon approach. The
Curie temperatures are calcul... | 0504679v1 |
2005-12-15 | Search for half-metallic ferrimagnetism in V-based Heusler alloys Mn$_2$VZ (Z$=$Al, Ga, In, Si, Ge, Sn) | Using a state-of-the-art full-potential electronic structure method within
the local spin density approximation, we study the electronic and magnetic
structure of Mn$_2$V-based full Heusler alloys: Mn$_2$VZ (Z=Al, Ga, In, Si, Ge,
and Sn). We show that small expansion of the calculated theoretical equilibrium
lattice co... | 0512361v1 |
2006-01-17 | Electron Correlations and the Minority-Spin Band Gap in Half-Metallic Heusler Alloys | Electron-electron correlations affect the band gap of half-metallic
ferromagnets by introducing non-quasiparticle states just above the Fermi
level. In contrast to the spin-orbit coupling, a large asymmetric
non-quasiparticle spectral weight is present in the minority-spin channel,
leading to a peculiar finite-temperat... | 0601376v1 |
2006-12-01 | Epitaxial Co2Cr0.6Fe0.4Al thin films and magnetic tunneling junctions | Epitaxial thin films of the theoretically predicted half metal
Co2Cr0.6Fe0.4Al were deposited by dc magnetron sputtering on different
substrates and buffer layers. The samples were characterized by x-ray and
electron beam diffraction (RHEED) demonstrating the B2 order of the Heusler
compound with only a small partition... | 0612022v1 |
2007-06-25 | Optical and magneto-optical properties of ferromagnetic full-Heusler films: experiments and first-principles calculations | We report a joint theoretical and experimental study focused on understanding
the optical and magneto-optical properties of Co-based full-Heusler compounds.
We show that magneto-optical spectra calculated within ab-initio density
functional theory are able to uniquely identify the features of the
experimental spectra i... | 0706.3613v1 |
2010-06-01 | Giant inverse magnetocaloric effect near room temperature in Co substituted NiMnSb Heusler alloys | The effect of Co on the structural, magnetic and magnetocaloric effect (MCE)
of Ni50-xCoxMn38Sb12 (x=0,2,3,4,5) Heusler alloys was studied. Using x-ray
diffraction, we show the evolution of the martensitic phase from the austenite
phase. The martensitic transition temperature is found to decrease
monotonically with Co ... | 1006.0072v1 |
2010-11-26 | Weak itinerant ferromagnetism in Heusler type Fe2VAl0.95 | We report measurements of the magnetic, transport and thermal properties of
the Heusler type compound Fe2VAl0.95. We show that while stoichiometric Fe2VAl
is a non-magnetic semi-metal a 5% substitution on the Al-site with the 3d
elements Fe and V atoms leads to a ferromagnetic ground state with a Curie
temperature TC =... | 1011.5704v1 |
2011-02-25 | CuMn-V compounds: a transition from semimetal low-temperature to semiconductor high-temperature antiferromagnets | We report on a theoretical and experimental study of CuMn-V antiferromagnets.
Previous works showed low-temperature antiferomagnetism and semimetal
electronic structure of the semi-Heusler CuMnSb. In this paper we present
theoretical predictions of high-temperature antiferromagnetism in the stable
orthorhombic phases o... | 1102.5373v1 |
2011-07-25 | Half-Heusler semiconductors as piezoelectrics | One of the central challenges in materials science is the design of
functional and multifunctional materials, in which large responses are produced
by applied fields and stresses. A rapidly developing paradigm for the rational
design of such materials is based on the first-principles study of a large
materials family, ... | 1107.5078v2 |
2013-07-08 | Recent Advances in Nanostructured Thermoelectric Half-Heusler Compounds | Half-Heusler (HH) alloys have attracted considerable interest as promising
thermoelectric (TE) materials in the temperature range around 700 K and above,
which is close to the temperature range of most industrial waste heat sources.
The past few years have seen nanostructuing play an important role in
significantly enh... | 1307.2156v1 |
2013-11-28 | Local magnetism and structural properties of Heusler Ni$_2$MnGa alloys | We present a detailed experimental study of bulk and powder samples of the
Heusler shape memory alloy Ni$_2$MnGa, including zero-field static and dynamic
$^{55}$Mn NMR experiments, X-ray powder diffraction and magnetization
experiments. The NMR spectra give direct access to the sequence of structural
phase transitions ... | 1311.7414v1 |
2015-09-20 | Electronic structure, magnetism and antisite disorder in CoFeCrGe and CoMnCrAl quaternary Heusler alloys | We present a combined theoretical and experimental study of two quaternary
Heusler alloys CoFeCrGe (CFCG) and CoMnCrAl (CMCA), promising candidates for
spintronics applications. Magnetization measurement shows the saturation
magnetization and transition temperature to be $3\; \mu_B$, $866$ K and $0.9 \;
\mu_B$, $358$ K... | 1509.05971v2 |
2016-04-05 | Composition induced metal-insulator quantum phase transition in the Heusler type Fe2VAl | We report the magnetism and transport properties of the Heusler compound
Fe2+xV1-xAl at -0.10 < x < 0.10 under pressure and a magnetic field. A
metal-insulator quantum phase transition occurred at x = -0.05. Application of
pressure or a magnetic field facilitated the emergence of finite
zero-temperature conductivity ar... | 1604.01114v2 |
2016-07-19 | Lattice Thermal Conductivity of NiTiSn Half-Heusler Thermoelectric Materials from First-Principles Calculations | The microscopic physics behind the lattice thermal conductivity of NiTiSn is
investigated using first-principles-based anharmonic lattice dynamics. The
calcu lated lattice thermal conductivity of bulk materials (5.3 W/m.K) is in
good agreement with the experimental value at the optimal working temper ature
(700 K), but... | 1607.05558v1 |
2017-03-03 | Discovery of Magnetic Antiskyrmions Beyond Room Temperature in Tetragonal Heusler Materials | Skyrmions, topologically stable spin textures, are of great interest for new
generations of spintronic devices. In general, the stabilization of skyrmions
has been achieved in systems with broken inversion symmetry, where the
asymmetric Dzyaloshinskii-Moriya interaction (DMI) modifies the uniform
magnetic state to a sw... | 1703.01017v1 |
2018-06-04 | Atomistic Study of the Electronic Contact Resistivity Between the Half-Heusler Alloys (HfCoSb, HfZrCoSb, HfZrNiSn) and the Metal Ag | Half-Heusler(HH) alloys have shown promising thermoelectric properties in the
medium and high temperature range. To harness these material properties for
thermoelectric applications, it is important to realize electrical contacts
with low electrical contact resistivity. However, little is known about the
detailed struc... | 1806.01375v1 |
2019-04-04 | \textit{Ab initio} study of Bi-based half Heusler alloys as potential thermoelectric prospects | We investigated six heavy element bismuth-based 18-VEC half-Heusler alloys
CoTiBi, CoZrBi, CoHfBi, FeVBi, FeNbBi, and FeTaBi by first principles approach,
in search of better thermoelectric prospects. The motivation is driven by
expected lower thermal conductivity and the recent discovery of CoZrBi-based
materials. Sig... | 1904.02488v1 |
2018-02-01 | Stability of Room Temperature Compensated Half-Metallicity in Cr-based Inverse-Heusler Compounds | Using three correlated band approaches, namely the conventional band approach
plus on-site Coulomb repulsion $U$, the modified Becke-Johnson functional, and
hybrid functional, we have investigated inverse-Heusler ferrimagnets
Cr$_2$Co${\cal Z}$ (${\cal Z}$=Al, Ga, In). These approaches commonly indicate
that the Cr$_2$... | 1802.00125v2 |
2018-02-28 | Magnetocaloric effect in some magnetic materials in alternating magnetic fields up to 22 Hz | Direct measurements of the magnetocaloric effect (MCE) in different materials
(Gd, Fe48Rh52, Ni43Mn37.9In12.1Co7 and Ni2.07Co0.09Mn0.84Ga) in alternating
magnetic fields with frequencies f < 22 Hz and an amplitude deltaH = 6.2 kOe
are carried out. The MCE in Gd shows inconsiderable changes with field
frequency. Near pa... | 1802.10391v1 |
2018-08-21 | Negative longitudinal magnetoresistance as a sign of a possible chiral magnetic anomaly in the half-Heusler antiferromagnet DyPdBi | Magnetotransport investigation of a half-Heusler antiferromagnet DyPdBi
revealed hallmark features of Weyl semimetal: huge negative longitudinal
magnetoresistance and planar Hall effect. Both effects have recently been
linked to chiral magnetic anomaly - axial charge pumping between Weyl nodes.
Magnetoresistance (MR) o... | 1808.06856v2 |
2021-03-29 | Prediction of electronic and half metallic properties of Mn$_2$YSn (Y = Mo, Nb, Zr) Heusler alloys | We investigate the structural, electronic and magnetic properties of the full
Heusler compounds Mn$_2$YSn (Y = Mo, Nb, Zr) by first-principles density
functional theory using the generalized gradient approximation. It is found
that the calculated lattice constants are in good agreement with the
theoretical values. We o... | 2103.15542v1 |
2016-03-15 | Quasiparticle band structure of the almost-gapless transition-metal-based Heusler semiconductors | Transition-metal-based Heusler semiconductors are promising materials for a
variety of applications ranging from spintronics to thermoelectricity.
Employing the $GW$ approximation within the framework of the FLAPW method, we
study the quasi-particle band structure of a number of such compounds being
almost gapless semi... | 1603.04677v1 |
2017-10-07 | Effect of multinary substitution on electronic and transport properties of TiCoSb based half-Heusler alloys | The electronic structures of TixZrx/2CoPbxTex, TixZrx/2Hfx/2CoPbxTex (x =
0.5), and the parent compound TiCoSb were investigated using the full potential
linearized augmented plane wave method. The thermoelectric transport properties
of these alloys are calculated on the basis of semi-classical Boltzmann
transport theo... | 1710.02639v1 |
2018-04-23 | Thermoelectric performance of p-type half-Heusler alloys ScMSb (M = Ni, Pd, Pt) by ab initio calculations | Structural, electronic, and transport properties of ScNiSb, ScPdSb, and
ScPtSb were investigated from first principles. Electronic band structures
derived within the fully relativistic MBJLDA approach were compared with those
obtained from the standard GGA calculations. All the compounds studied exhibit
indirect narrow... | 1804.08423v1 |
2019-03-28 | Surface resonance of the Heusler half metal Co2MnSi probed by SX-ARPES | Heusler compounds are promising materials for spintronics with adjustable
electronic properties including 100% spin polarization at the Fermi energy. We
investigate the electronic states of AlOx capped epitaxial thin films of the
ferromagnetic half metal Co2MnSi ex-situ by soft X-ray angular resolved
photoemission spec... | 1903.11840v1 |
2019-05-25 | Magnetic 2D electron liquid at the surface of Heusler semiconductors | Conducting and magnetic properties of a material often change in some
confined geometries. However, a situation where a non-magnetic semiconductor
becomes both metallic and magnetic at the surface is quite rare, and to the
best of our knowledge has never been observed in experiment. In this work, we
employ first-princi... | 1905.10541v1 |
2021-08-11 | Critical Magnetic Behavior of the Half Heusler Alloy RhCrSi: Monte Carlo Study | In this paper, we study the critical magnetic properties of the Half Heusler
alloy RhCrSi, using Monte Carlo simulations (MCS) under the Metropolis
algorithm. In fact, to study this alloy, we apply an Ising model using the MCS
simulations, we concentrate only on the magnetic atoms: Rh and Cr. For this
purpose, these ma... | 2108.05162v1 |
2021-09-02 | A first-principles investigation of pressure induced topological phase transition in Half-Heusler AgSrBi | Topological Insulators (TI) are materials with novel quantum states which
exhibit a bulk insulating gap while the edge/surface is conducting. This has
been extensively explored in several Half-Heusler (HH) compounds hosting the
exotic TI behaviour. In the present work we employ, first-principles based
Density Functiona... | 2109.01108v1 |
2021-11-28 | Electronic properties of the Weyl semimetals Co$_2$MnX (X=Si, Ge, Sn) | Using first-principles electronic structure calculations, we show that
ferromagnetic Heusler compounds Co$_2$MnX (X= Si, Ge, Sn) present non-trivial
topological characteristics and belong to the category of Weyl semimetals.
These materials exhibit two topologically interesting band crossings near the
Fermi level. These... | 2111.14135v1 |
2022-05-07 | First-principle calculations on Li2CuSb: A novel material for lithium-ion batteries | We investigate the Li2CuSb full-Heusler alloy using the first-principles
electronic structure calculations and propose the electrochemical lithiation in
this alloy. Band structure calculations suggest the presence of metallic nature
in this alloy contrary to half-metallic nature as predicted for most of the
members of ... | 2205.03631v1 |
2022-11-23 | Molecular Beam Epitaxy of a Half-Heusler Topological Superconductor Candidate YPtBi | The search for topological superconductivity has motivated investigations
into materials that combine topological and superconducting properties. The
half-Heusler compound YPtBi appears to be such a material, however experiments
have thus far been limited to bulk single crystals, drastically limiting the
scope of avail... | 2211.13106v1 |
2023-02-15 | Magnetic phase diagram of the austenitic Mn-rich Ni-Mn-(In,Sn) Heusler alloys | Heusler compounds have been intensively studied owing to the important
technological advancements that they provide in the field of shape memory,
thermomagnetic energy conversion and spintronics. Many of their intriguing
properties are ultimately governed by their magnetic states and understanding
and possibly tuning t... | 2302.07550v1 |
2023-11-26 | Machine Learning-based estimation and explainable artificial intelligence-supported interpretation of the critical temperature from magnetic ab initio Heusler alloys data | Machine Learning (ML) has impacted numerous areas of materials science, most
prominently improving molecular simulations, where force fields were trained on
previously relaxed structures. One natural next step is to predict material
properties beyond structure. In this work, we investigate the applicability and
explain... | 2311.15423v1 |
2018-01-10 | Prediction of a magnetic Weyl semimetal without spin-orbit coupling and strong anomalous Hall effect in the Heusler compensated ferrimagnet Ti2MnAl | We predict a magnetic Weyl semimetal in the inverse Heusler Ti2MnAl, a
compensated ferrimagnet with a vanishing net magnetic moment and a Curie
temperature of over 650 K. Despite the vanishing net magnetic moment, we
calculate a large intrinsic anomalous Hall effect (AHE) of about 300 S/cm. It
derives from the Berry cu... | 1801.03273v3 |
1994-10-27 | Band gap and stability in the ternary intermetallic compounds NiSnM (M = Ti, Zr, Hf): A first principles study | The structural stability and electronic properties of the ternary
intermetallic compounds NiSnM (M = Ti, Zr, Hf) and the closely related Heusler
compounds Ni$_2$SnM are discussed using the results of ab initio
pseudopotential total energy and band-structure calculations performed with a
plane wave basis set using the c... | 9411001v2 |
2009-02-18 | Majority-spin non-quasiparticle states in half-metallic ferrimagnet Mn$_2$VAl | The density of non-quasiparticle states in the ferrimagnetic full-Heuslers
Mn$_2$VAl alloy is calculated from first principles upon appropriate inclusion
of correlations. In contrast to most half-metallic compounds, this material
displays an energy gap in the majority-spin spectrum. For this situation,
non-quasiparticl... | 0902.3109v1 |
2009-08-21 | Nonzero macroscopic magnetization in half-metallic antiferromagnets at finite temperatures | Combining density-functional theory calculations with many-body
Green's-function technique, we reveal that the macroscopic magnetization in
half-metallic antiferromagnets does not vanish at finite temperature as for the
T=0 limit. This anomalous behavior stems from the inequivalent magnetic
sublattices which lead to di... | 0908.3044v1 |
2011-12-09 | Spin polarized tunneling in MgO-based tunnel junctions with superconducting electrodes | We prepared magnetic tunnel junctions with one ferromagnetic and one
superconducting Al-Si electrode. Pure cobalt electrodes were compared with a
Co-Fe-B alloy and the Heusler compound Co2FeAl. The polarization of the
tunneling electrons was determined using the Maki-Fulde-model and is discussed
along with the spin-orb... | 1112.2110v1 |
2019-10-29 | Possible martensitic transformation in Pd2MnTi and Pt2MnTi: First-principles investigation | The martensitic transformation in new-type all-d-metal Heusler alloys Pd2MnTi
and Pt2MnTi have been investigated based on first-principles investigations.
The calculated results indicate that the martenstic transformation have great
possibility to occur in both Pd2MnTi and Pt2MnTi. The energy differences
between the cu... | 1910.13075v1 |
2019-10-11 | Band structure tuning of Heusler compounds revisited: Spin- and momentum-resolved electronic structure analysis of compounds with different band filling | Spin-filtered time-of-flight photoelectron momentum microscopy reveals a
systematic variation of the band structure within a series of highly
spin-polarized ferromagnetic Heusler compounds with increasing number of
valence electrons (Co2MnGa, Co2MnSi and Co2Fe0.4Mn0.6Si). The positions of the
Fermi energy for minority ... | 1910.05205v1 |
2023-03-15 | High spin-polarization in a disordered novel quaternary Heusler alloy FeMnVGa | In this work, we report the successful synthesis of a Fe-based novel
half-metallic quaternary Heusler alloy FeMnVGa and its structural, magnetic and
transport properties probed through different experimental methods and
theoretical technique. Density functional theory (DFT) calculations performed
on different types of ... | 2303.08579v1 |
2018-06-18 | Anomalous Nernst effect beyond the magnetization scaling relation in the ferromagnetic Heusler compound Co$_2$MnGa | Applying a temperature gradient in a magnetic material generates a voltage
that is perpendicular to both the heat flow and the magnetization. This is the
anomalous Nernst effect (ANE) which was thought to be proportional to the value
of the magnetization for a long time. However, more generally, the ANE has been
predic... | 1806.06753v1 |
2018-09-13 | High-Throughput Calculations of Thermal Conductivity in Nanoporous Materials: The Case of Half-Heusler Compounds | Achieving low thermal conductivity and good electrical properties is a
crucial condition for thermal energy harvesting materials. Nanostructuring
offers a very powerful tool to address both requirements: in nanostructured
materials, boundaries preferentially scatter phonons compared to electrons. The
search for low-the... | 1809.04751v1 |
2017-04-01 | Native defects in the Co$_2$Ti$Z$ ($Z=$ Si, Ge, Sn) full Heusler alloys: formation and influence on the thermoelectric properties | We have performed first-principles investigations on the native defects in
the full Heusler alloys Co$_2$Ti$Z$ ($Z$ one of the group IV elements Si, Ge,
Sn), determining their formation energies and how they influence the transport
properties. We find that Co vacancies (Vc) in all compounds and the
Ti$_\text{Sn}$ anti-... | 1704.00149v2 |
2019-10-17 | High electrical conductivity in the epitaxial polar metals LaAuGe and LaPtSb | Polar metals are an intriguing class of materials that simultaneously host
free carriers and polar structural distortions. Despite the name "polar metal,"
however, most well-studied polar metals are poor electrical conductors. Here,
we demonstrate the molecular beam epitaxial (MBE) growth of LaPtSb and LaAuGe,
two pola... | 1910.07685v1 |
2018-12-12 | First-principles prediction of half-Heusler half-metals above room temperature | Half-metallicity (HM) offers great potential for engineering spintronic
applications, yet only few magnetic materials present metallicity in just one
spin channel. In addition, most HM systems become magnetically disordered at
temperatures well below ambient conditions, which further hinders the
development of spin-bas... | 1812.04813v1 |
2020-09-24 | Electronic correlations in the semiconducting half-Heusler compound FeVSb | Electronic correlations are crucial to the low energy physics of metallic
systems with localized $d$ and $f$ states; however, their effect on band
insulators and semiconductors is typically negligible. Here, we measure the
electronic structure of the half-Heusler compound FeVSb, a band insulator with
filled shell confi... | 2009.11489v2 |
2022-07-11 | Hybrid Bloch-Néel spiral states in Mn$_{1.4}$PtSn probed by resonant soft x-ray scattering | Multiple intriguing phenomena have recently been discovered in tetragonal
Heusler compounds, where $D_{2d}$ symmetry sets a unique interplay between
Dzyaloshinskii-Moriya (DM) and magnetic dipolar interactions. In the prototype
$D_{2d}$ compound Mn$_{1.4}$PtSn, this has allowed the stabilization of exotic
spin textures... | 2207.04968v1 |
2023-01-24 | Ab initio Prediction of Mechanical, Electronic, Magnetic and Transport Properties of Bulk and Heterostructure of a Novel Fe-Cr based Full Heusler Chalcogenide | Using electronic structure calculations based on density functional theory,
we predict and study the structural, mechanical, electronic, magnetic and
transport properties of a new full Heusler chalcogenide, namely, Fe$_2$CrTe,
both in bulk and heterostructure form. The system shows a ferromagnetic and
half-metallic(HM)... | 2301.09843v1 |
1998-01-28 | Electronic Structure, Local Moments and Transport in Fe_2VAl | Local spin density approximation calculations are used to elucidate
electronic and magnetic properties of Heusler structure Fe_2VAl. The compound
is found to be a low carrier density semimetal. The Fermi surface has small
hole pockets derived from a triply degenerate Fe derived state at Gamma
compensated by an V derive... | 9801302v1 |
2011-01-31 | Ferrimagnetism and disorder in epitaxial Mn(2-x)Co(x)VAl thin films | The quaternary full Heusler compound Mn(2-x)Co(x)VAl with x = 1 is predicted
to be a half-metallic antiferromagnet. Thin films of the quaternary compounds
with x = 0...2 were prepared by DC and RF magnetron co-sputtering on heated MgO
(001) substrates. The magnetic structure was examined by x-ray magnetic
circular dich... | 1101.5994v1 |
2016-07-01 | Ultra-high vacuum compatible induction-heated rod casting furnace | We report the design of a radio-frequency induction-heated rod casting
furnace that permits the preparation of polycrystalline ingots of intermetallic
compounds under ultra-high vacuum compatible conditions. The central part of
the system is a bespoke water-cooled Hukin crucible supporting a casting mold.
Depending on ... | 1607.00821v1 |
2018-08-17 | Magnetic and structural properties of Co$_2$MnSi based Heusler compound | The influence of antisite disorder occupancies on the magnetic properties of
the half-metallic Co$_2$MnSi compound was studied by experimental techniques
and first-principles calculations. The neutron diffraction studies show almost
identical amount of Mn and Co disorders of 6.5\% and 7.6\%, which was found to
be in go... | 1808.05743v3 |
2020-02-06 | Thermal dependence of the mechanical properties of NiTiSn using first-principles calculations and high-pressure X-ray diffraction | In this work we aim to study the effect of temperature on the mechanical
properties of a solid. For this, we have introduced a new first-principles
based methodology to obtain the thermal variation of the elastic constants of
NiTiSn, a multifunctional Heusler compound. In parallel using X-ray
diffraction, we have measu... | 2002.02161v1 |
2018-01-22 | Effect of density functionals on the vibrational and thermodynamic properties of Fe$_{2}$VAl and Fe$_{2}$TiSn compounds | First-principles phonon calculations along with Kohn-Sham density functional
theory (DFT) is an essential tool to study the lattice dynamics,
thermodynamical properties and phase-transitions of materials. The two
full-Heusler compounds Fe$_{2}$VAl and Fe$_{2}$TiSn are studied for lattice
vibration dependent properties ... | 1801.06980v2 |
2006-12-07 | Influence of mixing the low-valent transition metal atoms (Y,Y$^*$=Cr,Mn,Fe) on the properties of the quaternary Co$_2$[Y$_{1-x}$Y$^*_x$]Z (Z=Al,Ga,Si,Ge,Sn) Heusler compounds | We complement our study on the doping and disorder in Co$_2$MnZ compounds [I.
Galanakis \textit{et al.}, Appl. Phys. Lett. \textbf{89}, 042502 (2006) and K.
\"Ozdo\~gan \textit{et al.}, Phys. Rev. B \textbf{74}, (2006)] to cover also
the quaterarny Co$_2$[Y$_{1-x}$Y$^*_x$]Z compounds with the lower-valent
transition me... | 0612194v1 |
2014-06-03 | Design and discovery of a novel Half-Heusler transparent hole conductor made of all-metallic heavy elements | Metallic conductors that are optically transparent represent a rare breed of
generally contraindicated physical properties that are nevertheless critically
needed for application where both functionalities are crucial. Such rare
materials have traditionally been searched in the general chemical neighborhood
of compound... | 1406.0872v2 |
2019-10-30 | Magnon spectrum of the Weyl semimetal half-Heusler compound GdPtBi | The compound GdPtBi is known as a material where the non-trivial topology of
electronic bands interplays with an antiferromagnetic order, which leads to the
emergence of many interesting magnetotransport phenomena. Although the magnetic
structure of the compound has previously been reliably determined, the magnetic
int... | 1910.13845v2 |
2014-06-26 | Unusual weak magnetic exchange in two different structure types: YbPt$_2$Sn and YbPt$_2$In | We present the structural, magnetic, thermodynamic, and transport properties
of the two new compounds YbPt$_2$Sn and YbPt$_2$In. X-ray powder diffraction
shows that they crystallize in different structure types, the hexagonal
ZrPt$_2$Al and the cubic Heusler type, respectively. Despite quite different
lattice types, bo... | 1406.6800v2 |
2020-10-06 | Tailoring magnetocaloric effect in all-d-metal Ni-Co-Mn-Ti Heusler alloys: a combined experimental and theoretical study | Novel Ni-Co-Mn-Ti all-d-metal Heusler alloys are exciting due to large
multicaloric effects combined with enhanced mechanical properties. An optimized
heat treatment for a series of these compounds leads to very sharp phase
transitions in bulk alloys with isothermal entropy changes of up to 38 J
kg$^{-1}$ K$^{-1}$ for ... | 2010.02620v2 |
2008-10-10 | Anomalous Magnetic Properties in Ni50Mn35In15 | We present here a comprehensive investigation of the magnetic ordering in
Ni50Mn35In15 composition. A concomitant first order martensitic transition and
the magnetic ordering occurring in this off-stoichiometric Heusler compound at
room temperature signifies the multifunctional character of this magnetic shape
memory a... | 0810.1850v1 |
2010-12-15 | Exchange interactions and Curie temperatures in Mn2CoZ compounds | The generalized Heusler compounds Mn2CoZ (Z = Al, Ga, In, Si, Ge, Sn, Sb)
with the Hg2CuTi structure are of large interest due to their half-metallic
ferrimagnetism. The complex magnetic interactions between the constituents are
studied by first principles calculations of the Heisenberg exchange coupling
parameters, an... | 1012.3261v1 |
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