A5009138613- Heusler alloys: electronic and magnetic properties
- Advanced Thermoelectric Materials and Devices
- MXene and MAX Phase Materials
- Magnetic and transport properties of perovskites and related materials
- Intermetallics and Advanced Alloy Properties
- Thermal Expansion and Ionic Conductivity
- Perovskite Materials and Applications
- Advanced Condensed Matter Physics
- Advanced Welding Techniques Analysis
- Magnetic Properties of Alloys
- Chalcogenide Semiconductor Thin Films
Jiwaji University
2019-2022
Herein, first principles computer-based simulations were performed to predict the ground-state structure, mechanical stability, and magneto-electronic properties of BaMO3 (M = Mg Ca) perovskites, which have not been experimentally synthesized date. Structural optimization authenticate stability in cubic structure for perovskites having symmetry Pm3m space group. The tolerance factor cohesive energy further validate phase. Moreover, was confirmed by positive elastic constants, satisfying...
The half-metallic character of new quaternary Heusler alloys CoXMnAs (X = Ru, Rh) is established along with their thermoelectric, mechanical, and thermodynamic properties. optimization energy suggests that are stable in Y2-type structure a ferromagnetic character. electronic band profile through generalized gradient approximation modified Becke-Johnson potential indicates the metallic alloys. However, inclusion Hubbard to approximation, depict semiconducting nature spin-down state. possess...
The hunt for high spin polarization and efficient thermoelectric materials has endured decades. In this paper, we have explored the structural, mechanical stability, magneto-electronic, properties of two new quaternary Heusler alloys, CoNbMnZ (Z = Ge, Sn), using first-principles simulation methods. alloys are stable, showing a Y
We have analyzed the structural stability of half-metallic ferromagnetic Co2MnAs alloys by full-potential linearized augmented plane-wave method. The total magnetic moment is found to be 6.00 µB, and follows Slater-Pauling rule Zt −24. study reveals phase as stable with optimized lattice parameter 5.79 Ǻ. elastic parameters like bulk, Young's shear moduli, Pugh's ratio etc. been put together demonstrate their mechanical behavior.
Abstract We examined the quaternary Heusler alloy CoZrMnAs using Wein2k simulation code based on density functional theory. The structural results prove that is stable in Y 1 ‐type structure with a relaxed lattice constant of 0.62390 nm, which ferromagnetic nature. electronic properties indicate exhibits half‐metallic nature energy 0.56 eV and states at Fermi level are 100% spin polarized. magnetic moment was found to be 1.0 μ B per formula unit (fu) accordance Slater‐Pauling rule M t = Z −...
Highly precise spin-polarized density functional theory has been carried out to inspect the most fundamental properties inclusive of structural, electronic and magnetic in Ba2CdReO6 double perovskite. The structural study material affirms its cubic geometry having space symmetry Fm-3m (225) along with lattice constant nicely appropriates well other experimental results belonging same family. prediction band structure together states (DOS) designates half-metallic character various schemes...
Here we comment on the structural and mechanical properties of double perovskite Ba2LuSbO6 for first time, via ab-initio method. Full potential Linearized augmented plane wave (FP-LAPW) method in two approximations, local spin density approximation (LSDA) generalized gradient (GGA), reveal second one predicts correct ground state properties. The calculated lattice constant is found consistent with experimental result. Second order elastic constants other moduli were calculated. computed...
By using ab-initio formulism the thermoelectric, electronic and structural properties of Fe2ZrSi Heusler along band structure are examined at high pressure by implementing modified Becke-Johnson (mBJ) scheme. With increase in band-gap reduces a change from semiconductor to metallic state is seen. Moreover, we have investigated thermoelectric various coefficients. The response ensures material for recovery waste heat systems. deliberated ground functional may assist likelihood experimental...
We present a systematical study of the structural, electronic, and thermodynamic properties CrVTiAs by using ab-initio calculations. The structural optimization was carried out in three phases viz Y1, Y2, Y3. Energetically Y1 found to be stable state. exchange correlation calculated GGA GGA+U approximations. alloy is half metallic with magnetic moment 2 µB, following Slater-Pauling rule. predict namely specific heat, thermal expansion coefficient, Grüneisen parameter Debye temperature range...
We report the structural, magneto-electronic, mechanical and thermo-physical properties of barium based Ba2ZnReO6 double perovskite using full potential linearized augmented plane wave method (FPLAPW). The structural characterization in all possible magnetic states band profile display Fm-3m as stable phase group with half-metallic nature. optimized lattice parameter 8.080 Å gap 2.49 eV show fair agreement experimental results. define Re+6 (5d1, t2g1) orbital electron responsible for showing...
Here, we comment on the thermoelectric transport mechanism of ZrNiSn and ZrNiPb Half-Heuslers within Boltzmann theory, under constant relaxation time approximation. We calculated Seebeck coefficient, electrical conductivity, thermal conductivity power factor which are in fairly good agreement with experimental results. The coefficient variation show n-type behavior heat carriers. a semiconducting nature bands along Fermi level. Power heavier element doping results descent increase efficiency...
Abstract The current study examines two quaternary Heusler alloys, CoNbMnZ (Z = As, Sb). structural optimization displays a Y 2 ‐type structure with ferromagnetic feature as stable state. Mechanical characteristics, cohesive, and formation energies further support the stability of these materials. generalized gradient method band depicts metallic character both alloys. Upon integrating modified Becke–Johnson potential to method, alloys signify spin gapless semiconducting nature (SGS). origin...
The electronic structure and transport properties of Fe2TiSn Heusler alloy are investigated by means ab-initio calculations. crystallize in Fm-3m with the lattice constant 6.02 Å. spin-polarized band for both spin states divulges that is an indirect gap semiconductor a 0.6 eV. Influence pressure shows extensive effect on structure, though no magnetic transition was observed. Increasing significantly reduces material, beyond 30 GPa becomes metallic nature. varying chemical potential Seebeck...
The electronic structure and magnetic properties of rare earth based quaternary LaCoCrAl alloy at different pressures ranging from 0 GPa to 30 using First principles approach is reported. band profile density states with increase in display a transition half-metallic metallic nature. half-metallicity the compound can be maintained zero pressure. moment shows decreasing trend pressure due which also vanishes. material an indirect gap 0.53 eV optimized lattice parameter 6.59 Å.
Half-metallic ferromagnets represent a class of materials exhibiting 100% spin polarization at Fermi level are suitable applicants for spintronic technology. In search efficient half metallic material, we have investigated experimentally prepared halide double perovskite Cs2NaBkCl6 first time. First principle methods based on density functional theory (DFT) using Wein2K simulation code utilized the study. Exchange-correlation potential is figure out through well known generalized gradient...
We have investigated Quaternary Heusler alloy CoNbMnGa under the density functional formalism utilizing Wein2k simulation package. The structural results reveal that is stable in Y1 type structure with a relaxed lattice constant of 5.92Å ferromagnetic phase. Our affirm exhibits semiconducting nature modified version Beck-Johnson potential gap 0.30 eV and 0.27eV up down spin channels respectively. existence elaborated through schematic representation possible d-d hybridization between...