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2010-11-03
Element specific characterization of heterogeneous magnetism in (Ga,Fe)N films
We employ x-ray spectroscopy to characterize the distribution and magnetism of particular alloy constituents in (Ga,Fe)N films grown by metal organic vapor phase epitaxy. Furthermore, photoelectron microscopy gives direct evidence for the aggregation of Fe ions, leading to the formation of Fe-rich nanoregions adjacent ...
1011.0847v1
2010-11-10
Tuning macro-twinned domain sizes and the b-variants content of the adaptive 14-modulated martensite in epitaxial Ni-Mn-Ga films by co-sputtering
In order to obtain modulated-martensite in our epitaxial Ni-Mn-Ga films, we have tuned the composition by using a co-sputtering process. Here we present how the composition affects the variant distribution of the 14-modulated martensite at room temperature. The nature of such modulated-martensites is still strongly deb...
1011.2303v1
2010-11-17
Striped periodic minimizers of a two-dimensional model for martensitic phase transitions
In this paper we consider a simplified two-dimensional scalar model for the formation of mesoscopic domain patterns in martensitic shape-memory alloys at the interface between a region occupied by the parent (austenite) phase and a region occupied by the product (martensite) phase, which can occur in two variants (twin...
1011.3935v1
2010-11-18
Simulation of structural phase transitions in NiTi
By means of molecular-dynamics simulations, temperature driven diffusionless structural phase transitions in equi- and nearly equiatomic ordered nickel-titanium alloys were investigated. For this purpose, a model potential from the literature was adopted [W.S. Lai and B.X. Liu, J. Phys. Condens. Matter 12, L53 (2000)],...
1011.4279v1
2010-11-22
Atomistic theory of spin relaxation in self-assembled In$_{1-x}$Ga$_x$As/GaAs quantum dots at zero magnetic field
We present full atomistic calculations of the spin-flip time (T$_{1}$) of electrons and holes mediated by acoustic phonons in self-assembled In$_{1-x}$Ga$_x$As/GaAs quantum dots at zero magnetic field. At low magnetic field, the first-order process is suppressed, and the second-order process becomes dominant. We find t...
1011.4724v1
2010-12-06
Room temperature ferromagnetism and anomalous Hall effect in Si$_{1-x}$Mn$_x$ ($x\approx 0.35$) alloys
A detailed study of the magnetic and transport properties of Si$_{1-x}$Mn$_x$ ($x\approx 0.35$) films is presented. We observe the anomalous Hall effect (AHE) in these films up to room temperature. The results of the magnetic measurements and the AHE data are consistent and demonstrate the existence of long-range ferro...
1012.1172v1
2010-12-17
First-principles study of phase stability of Gd-doped EuO and EuS
Phase diagrams of isoelectronic Eu$_{1-x}$Gd$_x$O and Eu$_{1-x}$Gd$_{x}$S quasi-binary alloy systems are constructed using first-principles calculations combined with the standard cluster expansion approach and Monte-Carlo simulations. The oxide system has a wide miscibility gap on the Gd-rich side but forms ordered co...
1012.4026v1
2010-12-22
Pressure-induced phase transition of Bi2Te3 into the bcc structure
The pressure-induced phase transition of bismuth telluride, Bi2Te3, has been studied by synchrotron x-ray diffraction measurements at room temperature using a diamond-anvil cell (DAC) with loading pressures up to 29.8 GPa. We found a high-pressure body-centered cubic (bcc) phase in Bi2Te3 at 25.2 GPa, which is denoted ...
1012.4932v1
2011-01-11
Possible Coexistence of Superconductivity and Magnetism in Intermetallic NiBi3
NiBi3 polycrystals were synthesized via a solid state method. X-ray diffraction analysis shows that the main phase present in the sample corresponds to NiBi3 in a weight fraction of 96.82 % according to the refinement of the crystalline structure. SEM - EDS and XPS analysis reveal a homogeneous composition of NiBi3, wi...
1101.2226v1
2011-01-19
Mechanisms of Stranski-Krastanov Growth
Stranski-Krastanov (SK) growth is reported experimentally as the growth mode that is responsible for the transition to three dimensional islands in heteroepitaxial growth. A kinetic Monte Carlo (KMC) model is proposed that can replicate many of the experimentally observed features of this growth mode. Simulations revea...
1101.3775v4
2011-01-20
Preparation and characterization of magnesium coating deposited by cold spraying
Magnesium (Mg) and its alloys have a great potential as structural materials due to their beneficial combination of high strength to weight ratio, high thermal conductivity and good machinability. However, few literatures about Mg coatings fabricated by cold spraying can be found. In this study, Mg coatings were fabric...
1101.4031v1
2011-01-25
Anderson Localization Triggered by Spin Disorder---with an Application to Eu_x Ca_1-x B_6
The phenomenon of Anderson localization is studied for a class of one-particle Schr\"odinger operators with random Zeeman interactions. These operators arise as follows: Static spins are placed randomly on the sites of a simple cubic lattice according to a site percolation process with density x and coupled to one anot...
1101.4852v1
2011-01-25
Ultra-large tensile strains and martensite destabilization observed in high-temperature Ni57.5Mn22.5Ga20.0 single crystal
Tensile stress-strain behavior of Ni57.5Mn22.5Ga20.0 single crystal exhibiting a high-temperature 2M-martensitic phase stable up to 360\degree C has been studied in the course of thermal and mechanical cycling. The ultra-large reversible strains, about 9%, caused by the shape memory and superelasticity effects, have be...
1101.4866v1
2011-01-28
Evidence for electron-phonon interaction in Fe$_{1-x}$M$_{x}$Sb$_{2}$ (M=Co, Cr) single crystals
We have measured polarized Raman scattering spectra of the Fe$_{1-x}$Co$_{x}$Sb$_{2}$ and Fe$_{1-x}$Cr$_{x}$Sb$_{2}$ (0$\leq x\leq $0.5) single crystals in the temperature range between 15 K and 300 K. The highest energy $B_{1g}$ symmetry mode shows significant line asymmetry due to phonon mode coupling width electroni...
1101.5511v1
2011-02-02
Transparent yttrium hydride thin films prepared by reactive sputtering
Metal hydrides have earlier been suggested for utilization in solar cells. With this as a motivation we have prepared thin films of yttrium hydride by reactive magnetron sputter deposition. The resulting films are metallic for low partial pressure of hydrogen during the deposition, and black or yellow-transparent for h...
1102.0450v2
2011-02-21
Extrinsic Spin Hall Effect Induced by Iridium Impurities in Copper
We study the extrinsic spin Hall effect induced by Ir impurities in Cu by injecting a pure spin current into a CuIr wire from a lateral spin valve structure. While no spin Hall effect is observed without Ir impurity, the spin Hall resistivity of CuIr increases linearly with the impurity concentration. The spin Hall ang...
1102.4116v2
2011-02-21
Contributions of Al and Ni segregation to the interfacial cohesion of Cu-rich precipitates in ferritic steels
We characterise the influence of the segregation behaviours of two typical alloying elements, aluminium and nickel, on the interfacial cohesive properties of copper-rich precipitates in ferritic steels, with a view towards understanding steel embrittlement. The first-principles method is used to compute the energetic a...
1102.4234v2
2011-02-22
Strain balanced quantum posts
Quantum posts are assembled by epitaxial growth of closely spaced quantum dot layers, modulating the composition of a semiconductor alloy, typically InGaAs. In contrast with most self-assembled nanostructures, the height of quantum posts can be controlled with nanometer precision, up to a maximum value limited by the a...
1102.4490v3
2011-03-01
Structural, magnetic and thermal properties of the substitution series Ce$_2$(Pd$_{1-x}$Ni$_x$)$_2$Sn
Structural, magnetization and heat capacity studies were performed on Ce$_2$(Pd$_{1-x}$Ni$_x$)$_2$Sn ($0 \leq x \leq 1$) alloys. The substitution of Pd atoms by isoelectronic Ni leads to a change in the crystallographic structure from tetragonal (for $x \leq 0.3$) to centered orthorhombic lattice (for $x \geq 0.4$). Th...
1103.0190v1
2011-03-02
Anomalous Hall effect in NiPt thin films
We study Hall effect in sputtered NixPt1-x thin films with different Ni concentrations. Temperature, magnetic field and angular dependencies are analyzed and the phase diagram of NiPt thin films is obtained. It is found that films with sub-critical Ni concentration exhibit cluster-glass behavior at low temperatures wit...
1103.0367v2
2011-03-22
Study of phase stability in the $σ$-FeCr system
Formation energy of the $\sigma$-phase in the Fe-Cr alloy system, $\Delta E$, was computed versus the occupancy changes on each of the five possible lattice sites. Its dependence on a number of Fe-atoms per unit cell, $N_{Fe}$, was either monotonically increasing or decreasing function of $N_{Fe}$, depending on the sit...
1103.4260v1
2011-03-22
Absence of boron aggregates in superconducting silicon confirmed by atom probe tomography
Superconducting boron-doped silicon films prepared by gas immersion laser doping (GILD) technique are analyzed by atom probe tomography. The resulting three-dimensional chemical composition reveals that boron atoms are incorporated into crystalline silicon in the atomic percent concentration range, well above their sol...
1103.4409v2
2011-03-28
Composition-tuned smeared phase transitions
Phase transitions in random systems are smeared if individual spatial regions can order independently of the bulk system. In this paper, we study such smeared phase transitions (both classical and quantum) in substitutional alloys A$_{1-x}$B$_x$ that can be tuned from an ordered phase at composition $x=0$ to a disorder...
1103.5439v2
2011-04-11
Synthesis and study of alpha-Fe1.4Ga0.6O3: An advanced Ferromagnetic Semiconductor
We report the synthesis of alpha-Fe1.4Ga0.6O3 compound and present its structural phase stability and interesting magnetic, dielectric and photo-absorption properties. In our work Ga doped alpha-Fe2O3 samples are well stabilized in alpha phase (rhombohedral crystal structure with space group R3C). Properties of the pre...
1104.1982v1
2011-05-05
New pressure-induced monoclinic β-Sb2Te3 phase with sevenfold symmetry
A nanometric Sb2Te3 rhombohedral phase was produced from Sb and Te by mechanical alloying for 3 hours and its structural stability was studied by synchrotron X-ray diffraction (XRD) and Raman spectroscopy (RS) measurements as a function of pressure. A phase transformation from the ambient pressure rhombohedral phase in...
1105.1097v1
2011-05-14
Fluorescence lifetime modification in Eu:Lu2O3 nanoparticles in the presence of silver nanoparticles
Europium-doped lutetium-oxide (Eu:Lu2O3) nanoparticles were synthesized using a combustion technique and a co-precipitation technique, and their properties were compared. Surface-modification utilizing small silane molecules and long chain polymers were explored to de-agglomerate and disperse the particles. Structural,...
1105.2910v1
2011-05-18
Ordered Semiconducting Nitrogen-Graphene Alloys
The interaction between substitutional nitrogen atoms in graphene is studied by performing first principles calculations. The nearest neighbor interaction between nitrogen dopants is highly repulsive because of the strong electrostatic repulsion between nitrogen atoms, which prevents the full phase separation in nitrog...
1105.3540v2
2011-05-24
Efficient Isoparametric Integration over Arbitrary, Space-Filling Voronoi Polyhedra for Electronic-Structure Calculations
A numerically efficient, accurate, and easily implemented integration scheme over convex Voronoi polyhedra (VP) is presented for use in {\it ab-initio} electronic-structure calculations. We combine a weighted Voronoi tessellation with isoparametric integration via Gauss-Legendre quadratures to provide rapidly convergen...
1105.4888v1
2011-06-01
The ground state phase diagram of the diluted ferromagnetic Kondo-lattice model
We investigate the existence of several (anti-)ferromagnetic phases in the diluted ferromagnetic Kondo-lattice model, i.e. ferromagnetic coupling of local moment and electron spin. To do this we use a coherent potential approximation (CPA) with a dynamical alloy analogy. For the CPA we need effective potentials, which ...
1106.0181v1
2011-06-09
Simple metal binary phases based on the body centered cubic structure: electronic origin of distortions and superlattices
Binary alloy phases of the noble metals with main group elements are analyzed in relation to body centered cubic structure with orthorhombic and hexagonal distortions. Stability of these distorted phases is considered on the base of the Fermi sphere - Brillouin zone interaction to understand the important part of the b...
1106.1725v1
2011-06-19
Anomalous slow dynamics in the metallic helimagnet Gd_{1-x}Y_{x}
Ac-suseptibility measurements were performed in the metallic helimagnet Gd_{1-x}Y_{x} alloy. A remarkable increase of the imaginary part of the ac-suseptibility was observed in the temperature range of the helimagnetic phase. Moreover, a strong nonlinearity of the magnetization was observed at paramagnetic-helimagnetic...
1106.3730v1
2011-06-23
Enhancement of magnetism of Fe by Cr and V
Enhancement of magnetism of Fe that occurs by alloying with Cr or V is discussed on the basis of first-principles electronic structure calculation. The d states of Fe next to Cr(V) are pushed down to the lower energy side compared to those of pure Fe due to the hybridization with Cr(V) d states, which leads a Co-like e...
1106.4630v1
2011-06-27
Effect of intraband Coulomb repulsion on the excitonic spin-density wave
We present a study of the magnetic ground state of a two-band model with nested electron and hole Fermi surfaces and both interband and intraband Coulomb interactions. Our aim is to understand how the excitonic spin-density-wave (ESDW) state induced by the interband Coulomb repulsion is affected by the intraband intera...
1106.5315v2
2011-07-08
Mathematical modeling of magnetostrictive nanowires for sensor application
Magnetostrictive wires of diameter in the nanometer scale have been proposed for application as acoustic sensors [Downey et al., 2008], [Yang et al., 2006]. The sensing mechanism is expected to operate in the bending regime. In this work we derive a variational theory for the bending of magnetostrictive nanowires start...
1107.1729v2
2011-07-11
New Indivisible Geoscience Paradigm
Earth's interior, I posit, is like one of the rare, oxygen-starved "enstatite chondrite" meteorites (and unlike a more-oxidized "ordinary chondrite" as has been believed for seventy years). Laboratory-analyzed enstatite-chondrite samples are comparable to having-in-hand impossibleto- gather deep-Earth samples. Enstatit...
1107.2149v1
2011-07-13
Electron spin resonance study of the LaIn3-xSnx superconducting system
The LaIn3-xSnx alloy system is composed of superconducting Pauli paramagnets. For LaIn3 the superconducting critical temperature T_c is approximately 0.7 K and it shows an oscillatory dependence as a function of Sn substitution, presenting its highest value T_c ~ 6.4 K for the LaSn3 end member. The superconducting stat...
1107.2587v2
2011-07-13
Technique for high axial shielding factor performance of large-scale, thin, open-ended, cylindrical Metglas magnetic shields
Metglas 2705M is a low-cost commercially-available, high-permeability Cobalt-based magnetic alloy, provided as a 5.08-cm wide and 20.3-$\mu$m thick ribbon foil. We present an optimized construction technique for single-shell, large-scale (human-size), thin, open-ended cylindrical Metglas magnetic shields. The measured ...
1107.2625v1
2011-07-19
Magnetic nanostructures by adaptive twinning in strained epitaxial films
We exploit the intrinsic structural instability of the Fe70Pd30 magnetic shape memory alloy to obtain functional epitaxial films exhibiting a self-organized nanostructure. We demonstrate that coherent epitaxial straining by 54% is possible. The combination of thin film experiments and large-scale first-principles calcu...
1107.3763v3
2011-07-22
First-principles calculations of $^{17}$O NMR chemical shielding in Pb(Zr$_{1/2}$Ti$_{1/2}$)O$_3$ and Pb(Mg$_{1/3}$Nb$_{2/3}$)O$_3$: linear dependence on transition-metal/oxygen bond lengths
First-principles density functional theory (DFT) oxygen chemical shift tensors were calculated for A(B,B$^{\prime}$)O$_3$ perovskite alloys Pb(Zr$_{1/2}$Ti$_{1/2}$)O$_3$ (PZT) and Pb(Mg$_{1/3}$Nb$_{2/3}$)O$_3$ (PMN). Quantum chemistry methods for embedded clusters and the GIPAW method [C.\ J.\ Pickard and F.\ Mauri, {\...
1107.4611v1
2011-07-31
Atypical thermodynamic behavior of Ce compounds in the vicinity of zero temperature Critical Points
A systematic analysis of thermodynamic properties performed on Ce-base exemplary compounds allows to identify different types of behaviors as the system approaches the quantum critical region. They are recognized in the respective magnetic phase boundaries (T_{N,C}(x)) as a change from the classical negative curvature ...
1108.0197v1
2011-08-01
Spin Pumping and Spin Transfer
Spin pumping is the emission of a spin current by a magnetization dynamics while spin transfer stands for the excitation of magnetization by spin currents. Using Onsager's reciprocity relations we prove that spin pumping and spin-transfer torques are two fundamentally equivalent dynamic processes in magnetic structures...
1108.0385v3
2011-08-03
Planar hybrid superconductor-normal metal-superconductor thin film junctions based on BaFe1.8Co0.2As2
To investigate the transport properties of iron based superconductors, we prepared planar hybrid superconductor-normal metal-superconductor (SNS') thin film junctions with BaFe1.8Co0.2As2 as base electrode. As counter electrode we used a lead indium alloy, while the normal metal layer was formed by thin gold films. Tem...
1108.0851v2
2011-08-08
Anisotropy effects on Rashba and topological insulator spin polarized surface states: a unified phenomenological description
Spin polarized two-dimensional electronic states have been previously observed on metallic surface alloys with giant Rashba splitting and on the surface of topological insulators. We study the surface band structure of these systems, in a unified manner, by exploiting recent results of k.p theory. The model suggests a ...
1108.1778v3
2011-08-13
Effect of Piezoelectric Polarization on Phonon group velocity in Wurtzite Nitrides
We have investigated the effect of piezoelectric (PZ) polarization property on group velocity of phonons in binary as well as in ternary wurtzite nitrides. It is found that with the presence of PZ polarization property, the phonon group velocity is modified. The change in phonon group velocity due to PZ polarization ef...
1108.2770v2
2011-08-16
Thermoelectric prospects of nanomaterials with spin-orbit surface bands
Nanostructured composites and nanowire arrays of traditional thermoelectrics like Bi, Bi(1-x)Sb(x) and Bi(2)Te(3) have metallic Rashba surface spin-orbit bands featuring high mobilities rivaling that of the bulk for which topological insulator behavior has been proposed. Nearly pure surface electronic transport has bee...
1108.3356v1
2011-08-19
Second-phase nucleation on an edge dislocation
A model for nucleation of second phase at or around dislocation in a crystalline solid is considered. The model employs the Ginzburg-Landau theory of phase transition comprising the sextic term in order parameter in the Landau free energy. The ground state solution of the linearized time-independent Ginzburg-Landau equ...
1108.3935v1
2011-08-30
Ab Initio Theory of Scattering-Independent Anomalous Hall Effect
We report on first-principles calculations of the side-jump contribution to the anomalous Hall conductivity (AHC) directly from the electronic structure of a perfect crystal. We implemented our approach for a short-range scattering disorder model within the density functional theory and computed the full scattering-ind...
1108.5917v1
2011-08-30
Reducing Disorder in Artificial Kagome Ice
Artificial spin ice has become a valuable tool for understanding magnetic interactions on a microscopic level. The strength in the approach lies in the ability of a synthetic array of nanoscale magnets to mimic crystalline materials, composed of atomic magnetic moments. Unfortunately, these nanoscale magnets, patterned...
1108.6071v1
2011-08-31
The role of lighter and heavier embedded nanoparticles on the thermal conductivity of SiGe alloys
We have used an atomistic {\it ab initio} approach with no adjustable parameters to compute the lattice thermal conductivity of Si$_{0.5}$Ge$_{0.5}$ with a low concentration of embedded Si or Ge nanoparticles of diameters up to 4.4 nm. Through exact Green's function calculation of the nanoparticle scattering rates, we ...
1108.6137v1
2011-08-31
Area-dependence of spin-triplet supercurrent in ferromagnetic Josephson junctions
In 2010, several experimental groups obtained compelling evidence for spin-triplet supercurrent in Josephson junctions containing strong ferromagnetic materials. Our own best results were obtained from large-area junctions containing a thick central Co/Ru/Co "synthetic antiferromagnet" and two thin outer layers made of...
1108.6243v1
2011-09-17
Monte Carlo simulations in a disordered binary Ising model
In this work we study a disordered binary Ising model on the square lattice. The model system consists of two different particles with spin-1/2 and spin-1, which are randomly distributed on the lattice. It has been considered only spin nearest-neighbor exchange interactions with $J>0$. This system can represent a disor...
1109.3797v1
2011-09-19
Magnetic nanocomposites: new methodology for micromagnetic modeling and SANS experiments
A new methodology for micromagnetic simulations of magnetic nanocomposites is presented. The methodology is especially suitable for simulations of two-phase composites consisting of magnetically hard inclusions in a soft magnetic matrix phase. The proposed technique allows to avoid the unnecessary discretization of the...
1109.4075v1
2011-09-22
Self-Diffusion of Iron in L10 FePd film - as revealed by reflectometric methods
L10 (CuAu(I)-type) ordered FePd as well as FePt and CoPt, due to their high magnetic anisotropy, are candidate materials for future ultra-high density magnetic recording. Atomic diffusion governs the structural relaxation and associated changes in the physical and magnetic properties in these alloys. Such processes inv...
1109.4751v1
2011-09-27
Coexistence of quantum-confined Stark effect and localized states in an (In,Ga)N/GaN nanowire heterostructure
We analyze the emission of single GaN nanowires with (In,Ga)N insertions using both micro-photoluminescence and cathodoluminescence spectroscopy. The emission spectra are dominated by a green luminescence band that is strongly blueshifted with increasing excitation density. In conjunction with finite-element simulation...
1109.6039v1
2011-10-04
Transition metal impurity effect on charge and spin density in iron: Ab initio calculations and comparison with Mössbauer data
Density functional theory was applied to study influence of the isolated impurity located on the regular site of the alpha-Fe crystal on the charge and spin density (hyperfine interactions) on the iron nucleus. Calculations were performed by using both pseudopotential and the full potential methods. The scalar relativi...
1110.0717v1
2011-10-06
Nucleation of second-phase near elastic defects in crystalline solids
The problem of heterogeneous nucleation of second-phase in alloys in the vicinity of elastic defects is considered. The defect can be a dislocation line or a crack tip residing in a crystalline solid. We use the Ginzburg-Landau equation to describe the spatiotemporal evolution of the order parameter in the environs of ...
1110.1292v1
2011-10-10
Microscopic origins of the anomalous melting behaviour of high-pressure sodium
Recent experiments have shown that sodium, a prototype simple metal at ambient conditions, exhibits unexpected complexity under high pressure. One of the most puzzling phenomena in the behaviour of dense sodium is the pressure-induced drop in its melting temperature, which extends from 1000 K at ~30GPa to as low as roo...
1110.2031v1
2011-10-12
Origin of perpendicular anisotropy in thin Co/Pt bilayers grown on alumina
We investigate in this paper the origin of perpendicular anisotropy in Co (1.6 nm)/Pt (3.0 nm) bilayers grown on alumina and annealed up to 650$^{\circ}$C. Above 350$^{\circ}$C, all layers exhibit perpendicular anisotropy. Then coercive fields increase linearly with annealing temperature following two different rates: ...
1110.2628v1
2011-10-17
Failure of the Maxwell relation for the quantification of caloric effects in ferroic materials
Giant caloric effects were reported in elasto-, electro- and magnetocaloric materials near phase transformations. Commonly, their entropy change is indirectly evaluated by a Maxwell relation. We report the fundamental failure of this approach. We analyze exemplarily the Ni-Mn-Ga magnetic shape memory alloy. An applied ...
1110.3617v1
2011-10-18
Effects of Interface Disorder on Valley Splitting in SiGe/Si/SiGe Quantum Wells
A sharp potential barrier at the Si/SiGe interface introduces valley splitting (VS), which lifts the 2-fold valley degeneracy in strained SiGe/Si/SiGe quantum wells (QWs). This work examines in detail the effects of Si/SiGe interface disorder on the VS in an atomistic tight binding approach based on statistical samplin...
1110.4097v2
2011-10-19
Synthesis of novel rare earth - iron oxide chalcogenides with the La2Fe2O3Se2 structure
Our searches for new oxide chalcogenides of rare earths and Fe, Co, Ni, and Zn resulted in preparation of two new compounds Ce2Fe2O3S2 and Pr2Fe2O3S2 which are isostructural to La2Fe2O3Se2 and Sm2Ti2O3Sb2. Crystal structures of the new compounds Ce2Fe2O3S2 and Pr2Fe2O3S2 were determined from powder X-ray diffraction da...
1110.4234v1
2011-11-03
Physical properties of Thallium-Tellurium based thermoelectric compounds using first-principles simulations
We present a study of the thermodynamic and physical properties of Tl5Te3, BiTl9Te6 and SbTl9Te6 compounds by means of density functional theory based calculations. The optimized lattice constants of the compounds are in good agreement with the experimental data. The electronic density of states and band structures are...
1111.0793v1
2011-11-07
Prediction of Orientational Phase Transition in Boron Carbide
The assessed binary phase diagram of boron-carbon exhibits a single alloy phase designated "B4C" with rhombohedral symmetry occupying a broad composition range that falls just short of the nominal carbon content of 20%. As this composition range is nearly temperature independent, the phase diagram suggests a violation ...
1111.1737v1
2011-11-08
Calculations of excess free energies of precipitates via direct thermodynamic integration across phase boundaries
We describe a technique for constraining macroscopic fluctuations in thermodynamic variables well-suited for Monte Carlo (MC) simulations of multiphase equilibria. In particular for multicomponent systems this amounts to a statistical ensemble that implements constraints on both the average composition as well as its f...
1111.1880v3
2011-11-18
Enhanced refrigerant capacity and magnetic entropy flattening using a two-amorphous FeZrB(Cu) composite
The temperature dependence of the isothermal magnetic entropy change, {\Delta}SM, and the magnetic field dependence of the refrigerant capacity, RC, have been investigated in a composite system xA+(1-x)B, based on Fe87Zr6B6Cu1 (A) and Fe90Zr8B2 (B) amorphous ribbons. Under a magnetic field change of 2 T the maximum imp...
1111.4340v1
2011-11-28
Contrasting magnetic behavior of fine particles of some Kondo Lattices
We have investigated the magnetic behavior of ball-milled fine particles of well-known Kondo lattices, CeAu2Si2, CePd2Si2 and CeAl2, by magnetization and heat-capacity studies in order to understand the magnetic behavior when the particle size is reduced. These compounds have been known to order antiferromagnetically i...
1111.6370v1
2011-12-09
Experimental evidence for Tayler instability in a liquid metal column
In the current-driven, kink-type Tayler instability (TI) a sufficiently strong azimuthal magnetic field becomes unstable against non-axisymmetric perturbations. The TI has been discussed as a possible ingredient of the solar dynamo mechanism and a source of the helical structures in cosmic jets. It is also considered a...
1112.2103v1
2011-12-10
Suppression of Grain Boundaries in Graphene Growth on Superstructured Mn-Cu(111) Surface
As undesirable defects, grain boundaries (GBs) are widespread in epitaxial graphene using existing growth methods on metal substrates. Employing density functional theory calculations, we first identify that the misorientations of carbon islands nucleated on a Cu(111) surface lead to the formation of GBs as the islands...
1112.2283v1
2011-12-16
Ab-initio tiling and atomic structure for decagonal ZnMgDy quasicrystal
We discover the detailed atomic structure of $d$-MgZnY, a stable decagonal quasicrystal alloy of the layered Frank-Kasper type, and related phases, using the "tiling and decoration" approach. The atoms have invariable sites in the rectangle and triangle tiles of a 10-fold-symmetric planar tiling. To discover the lowest...
1112.3951v1
2011-12-22
Ethylene glycol-mediated synthesis of nanoporous anatase TiO2 rods and rutile TiO2 self-assembly chrysanthemums
Nanoporous anatase TiO2 rods and rutile TiO2 chrysanthemums were successfully synthesized via a simple ethylene glycol-mediated synthesis route. Their morphologies, phase compositions and components were characterized by SEM, TEM, Raman and IR, respectively. The results show that a self-assembly growth takes place in t...
1112.5231v2
2011-12-22
Single crystal growth of YbRh2Si2 and YbIr2Si2
We report on the single crystal growth of the heavy-fermion compounds YbRh2Si2 and YbIr2Si2 using a high-temperature indium-flux technique. The optimization of the initial composition and the temperature-time profile lead to large (up to 100 mg) and clean (\rho_0=0.5 \mu\Omega cm) single crystals of YbRh2Si2. Low-tempe...
1112.5251v1
2012-01-02
Single-ion Kondo Scaling of the Coherent Fermi Liquid Regime in Ce1-xLaxNi2Ge2
Thermodynamic and transport properties of the La-diluted Kondo lattice CeNi2Ge2 were studied in a wide temperature range. The Ce-rich alloys Ce1-xLaxNi2Ge2 were found to exhibit distinct features of the coherent heavy Fermi liquid. At intermediate compositions (0.7 <= x <= 0.9) non-Fermi liquid properties have been obs...
1201.0456v1
2012-01-10
Spatially controlled formation of superparamagnetic (Mn,Ga)As nanocrystals in high temperature annealed (Ga,Mn)As/GaAs superlattices
The annealing-induced formation of (Mn,Ga)As nanocrystals in (Ga,Mn)As/GaAs superlattices was studied by X-ray diffraction, transmission electron microscopy and magnetometry. The superlattice structures with 50 A thick (Ga,Mn)As layers separated by 25, 50 and 100 A thick GaAs spacers were grown by molecular beam epitax...
1201.2166v2
2012-01-11
Localisation for non-monotone Schroedinger operators
We study localisation effects of strong disorder on the spectral and dynamical properties of (matrix and scalar) Schroedinger operators with non-monotone random potentials, on the d-dimensional lattice. Our results include dynamical localisation, i.e. exponentially decaying bounds on the transition amplitude in the mea...
1201.2211v4
2012-01-12
Evaporatively driven morphological instability
Simple observations of evaporating solutions reveal a complex hierarchy of spatio-temporal instabilities. We analyze one such instability suggested by the qualitative observations of Du and Stone and find that it is driven by a novel variant of the classical {\em morphological instability} in alloy solidification. In t...
1201.3312v1
2012-01-16
Initial stage of growth of single-walled carbon nanotubes : modelling and simulations
Through a careful modeling of interactions, collisions, and the catalytic behavior, one can obtain important information about the initial stage of growth of single-wall carbon nanotubes (SWCNTs), where a state-of-the-art semi-empirical Hamiltonian [Phys. Rev. B, 74, 155408 (2006)] is used to model the interaction betw...
1201.3330v1
2012-01-18
Space Charge Influence on the Angle of Conical Spikes Developing on a Liquid-Metal Anode
The influence of the space charge of ions emitted from the surface of a conical spike on its shape has been studied. The problem of the calculation of the spatial distributions of the electric field, ion velocity field, and the space charge density near the cone tip has been reduced to the analysis of a system of ordin...
1201.3743v1
2012-01-20
Laser-sintered thin films of doped SiGe nanoparticles
We present a study of the morphology and the thermoelectric properties of short-pulse laser-sintered (LS) nanoparticle (NP) thin films, consisting of SiGe alloy NPs or composites of Si and Ge NPs. Laser-sintering of spin-coated NP films in vacuum results in a macroporous percolating network with a typical thickness of ...
1201.4370v1
2012-01-21
Magneto-caloric effect in the pseudo-binary intermetallic YPrFe17 compound
We have synthesized the intermetallic YPrFe17 compound by arc-melting. X-ray and neutron powder diffraction show that the crystal structure is rhombohedral with View the MathML source space group (Th2Zn17-type). The investigated compound exhibits a broad isothermal magnetic entropy change {\Delta}SM(T) associated with ...
1201.4411v1
2012-01-23
Decoupling between Field-instabilities of Antiferromagnetism and Pseudo-metamagnetism in Rh-doped CeRu2Si2 Kondo Lattice
Doping Kondo lattice system CeRu2Si2 with Rh-8% (Ce(Ru0.92Rh0.08)2Si2) leads to drastic consequences due to the mismatch of the lattice parameters between CeRu2Si2 and CeRh2Si2. A large variety of experiments clarifies the unusual properties of the ground state induced by the magnetic field from longitudinal antiferrom...
1201.4815v1
2012-01-23
Effect of oxidation on the Mechanical Properties of Liquid Gallium and Eutectic Gallium-Indium
Liquid metals exhibit remarkable mechanical properties, in particular large surface tension and low viscosity. However, these properties are greatly affected by oxidation when exposed to air. We measure the viscosity, surface tension, and contact angle of gallium (Ga) and a eutectic gallium-indium alloy (eGaIn) while c...
1201.4828v1
2012-01-24
Monte Carlo simulations of magnetic ordering in the fcc Kagome lattice
Monte Carlo simulation results are reported on magnetic ordering in ABC stacked Kagom\'{e} layers with fcc symmetry for both XY and Heisenberg models which include exchange interactions with the eight near-neighbors. Well known degeneracies of the 2D system persist in the 3D case and analysis of the numerical data prov...
1201.4984v1
2012-01-27
The effects of Vanadium on the strength of a bcc Fe Σ3(111)[1-10] grain boundary
The effects of micro-alloying element, vanadium, on a bcc Fe \Sigma 3(111)[1-10] symmetric tilt grain boundary strength are studied using density functional theory calculations. The lowest energy configuration of the grain boundary structure are obtained from the first-principles calculations. The substitutional and in...
1201.5915v1
2012-01-28
First-principles study of structural, magnetic and electronic properties of small FeRh alloy clusters
The structural, electronic and magnetic properties of small ${\rm Fe}_m {\rm Rh}_n$ clusters having $N = m+n \leq 8$ atoms are studied in the framework of a generalized-gradient approximation to density-functional theory. For $N = m+n \leq 6$ a thorough sampling of all cluster topologies has been performed, while for $...
1201.5971v1
2012-02-02
Room-Temperature Photoluminescence from Er3+ in Si-Er-O and Si-Ge-Er-O Thin Films at High Erbium Concentrations
Prior studies have shown that photoluminescence from Er3+ impurities in silicon is severely limited at room temperature by non-radiative relaxation and solid solubility; and room temperature emission from Er3+ in oxide-based hosts becomes diminished at high erbium concentrations. This work presents studies of thin film...
1202.0574v1
2012-02-03
Polarized positrons for the ILC - update on simulations
To achieve the extremely high luminosity for colliding electron-positron beams at the future International Linear Collider (ILC) an undulator-based source with about 230 meters helical undulator and a thin titanium-alloy target rim rotated with tangential velocity of about 100 meters per second are foreseen. The very h...
1202.0752v1
2012-02-05
Topological Crystalline Insulators in the SnTe Material Class
Topological crystalline insulators are new states of matter in which the topological nature of electronic structures arises from crystal symmetries. Here we predict the first material realization of topological crystalline insulator in the semiconductor SnTe, by identifying its nonzero topological index. We predict tha...
1202.1003v2
2012-02-08
Magneto-transport in a quantum network: Evidence of a mesoscopic switch
We investigate magneto-transport properties of a $\theta$ shaped three-arm mesoscopic ring where the upper and lower sub-rings are threaded by Aharonov-Bohm fluxes $\phi_1$ and $\phi_2$, respectively, within a non-interacting electron picture. A discrete lattice model is used to describe the quantum network in which tw...
1202.1726v2
2012-02-11
Coherent Potential Approximation as a Voltage Probe
Coherent potential approximation (CPA) has widely been used for studying residual resistivity of bulk alloys and electrical conductivity in inhomogeneous systems with structural disorder. Here we revisit the single-site CPA within the Landauer-B\"uttiker approach applied to the electronic transport in layered structure...
1202.2392v1
2012-02-16
Studies of material properties under irradiation at BNL Linear Isotope Producer (BLIP)
Effects of proton beams irradiating materials considered for targets in high-power accelerator experiments have been under study using the Brookhaven National Laboratory's (BNL) 200 MeV Linac. The primary objectives of the study that includes a wide array of materials and alloys ranging between low and high-Z are to (a...
1202.3799v1
2012-02-17
Radiation and thermal analysis of production solenoid for Mu2e experimental setup
The Muon-to-Electron (Mu2e) experiment at Fermilab, will seek the evidence of direct muon to electron conversion at the sensitivity level where it cannot be explained by the Standard Model. An 8-GeV 25-kW proton beam will be directed onto a tilted gold target inside a large-bore superconducting Production Solenoid (PS)...
1202.3976v1
2012-02-24
Quantum Griffiths singularities in ferromagnetic metals
We present a theory of the quantum Griffiths phases associated with the ferromagnetic quantum phase transition in disordered metals. For Ising spin symmetry, we study the dynamics of a single rare region within the variational instanton approach. For Heisenberg symmetry, the dynamics of the rare region is studied using...
1202.5562v3
2012-02-29
MgyNi1-y(Hx) thin films deposited by magnetron co-sputtering
In this work we have synthesised thin films of MgyNi1-y(Hx) metal and metal hydride with y between 0 and 1. The films are deposited by magnetron co-sputtering of metallic targets of Mg and Ni. Metallic MgyNi1-y films were deposited with pure Ar plasma while MgyNi1-yHx hydride films were deposited reactively with 30% H2...
1202.6484v1
2012-03-03
Shock Induced Order-disorder Transformation in Ni3Al
The Hugoniot of Ni3Al with L12 structure is calculated with an equation of state (EOS) based on a cluster expansion and variation method from first principles. It is found that an order-disorder transition occurs at a shock pressure of 205GPa, corresponding to 3750K in temperature. On the other hand, an unexpected high...
1203.0624v1
2012-03-06
Robustness and stability of half-metallic ferromagnetism in alkaline-earth metal mononitrides against doping and deformation
We employ ab-initio electronic structure calculations and study the magnetic properties of CaN and SrN compounds crystallizing in the rocksalt structure. These alkaline-earth metal mononitrides are found to be half-metallic with a total spin magnetic moment per formula unit of 1.0 $\mu_B$. The Curie temperature is esti...
1203.1106v2
2012-03-07
Origin of magnetic interactions and their influence on the structural properties of Ni2MnGa and related compounds
In this work, we perform first principles DFT calculations to investigate the interplay between magnetic and structural properties in Ni2MnGa. We demonstrate that the relative stability of austenite (cubic) and non-modulated martensite (tetragonal) phases depends critically on the magnetic interactions between Mn atoms...
1203.1553v1
2012-03-12
Interface-driven phase separation in multifunctional materials: the case of GeMn ferromagnetic semiconductor
We use extensive first principle simulations to show the major role played by interfaces in the mechanism of phase separation observed in semiconductor multifunctional materials. We make an analogy with the precipitation sequence observed in over-saturated AlCu alloys, and replace the Guinier-Preston zones in this new ...
1203.2417v2
2012-03-29
Grain boundaries in ultrafine grained materials processed by severe plastic deformation and related phenomena
Grain boundaries in ultrafine grained (UFG) materials processed by severe plastic deformation (SPD) are often called "non-equilibrium" grain boundaries. Such boundaries are characterized by excess grain boundary energy, presence of long range elastic stresses and enhanced free volumes. These features and related phenom...
1203.6496v1
2012-03-31
A viscoplasticity model with an enhanced control of the yield surface distortion
A new model of metal viscoplasticity, which takes combined isotropic, kinematic, and distortional hardening into account, is presented. The basic modeling assumptions are illustrated using a new two-dimensional rheological analogy. This demonstrative rheological model is used as a guideline for the construction of cons...
1204.0086v1
2012-04-06
Optoelectronic Properties and Excitons in Hybridized Boron Nitride and Graphene Hexagonal Monolayers
We explain the nature of the electronic band gap and optical absorption spectrum of Carbon - Boron Nitride (CBN) hybridized monolayers using density functional theory (DFT), GW and Bethe-Salpeter equation calculations. The CBN optoelectronic properties result from the overall monolayer bandstructure, whose quasiparticl...
1204.1542v1