A5070023255- 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
- Rare-earth and actinide compounds
- Intermetallics and Advanced Alloy Properties
- Perovskite Materials and Applications
- Thermal Expansion and Ionic Conductivity
- High-pressure geophysics and materials
- 2D Materials and Applications
- Boron and Carbon Nanomaterials Research
- Metal and Thin Film Mechanics
- Chalcogenide Semiconductor Thin Films
- Advanced Chemical Physics Studies
- Advanced Condensed Matter Physics
- Solar and Space Plasma Dynamics
- Magnetic Properties of Alloys
- Semiconductor materials and interfaces
- Iron-based superconductors research
- Solid-state spectroscopy and crystallography
- Geomagnetism and Paleomagnetism Studies
- Inorganic Chemistry and Materials
- Ionosphere and magnetosphere dynamics
- Advanced Welding Techniques Analysis
- Superconductivity in MgB2 and Alloys
Jiwaji University
2016-2025
Barkatullah University
1992-2025
Centre National de la Recherche Scientifique
2024
Helmholtz-Zentrum Berlin für Materialien und Energie
2024
Université de Strasbourg
2024
Graphic Era University
2024
Institut de Physique et Chimie des Matériaux de Strasbourg
2024
Ministry of Earth Sciences
2023
Baba Mastnath University
2023
D.Y. Patil University
2023
Self-consistent<italic>ab initio</italic>calculations with highly precise spin-polarised, density functional theory (DFT) have been performed for the first time, to study structural stability, mechanical and magneto-electronic properties of cubic perovskite PbTaO<sub>3</sub>.
New quaternary Heusler materials, CoMnTiAl and FeMnTiAl, have been investigated.
Systematic investigation of the ground state structure, elastic and transport properties, perovskite oxides REMnO<sub>3</sub>(RE = Ce Pr) has been carried out by first principles calculations. The half-metallicity ferromagnetism is well explained.
Abstract Explorations of stable lead-free perovskites have currently achieved substantial interest to overcome the instability and avoid toxicity related issue faced with lead-based perovskites. In this study, we comprehensively studied stability, nature origin electronic, transport optical properties inorganic halide double perovskites, which could provide a better understanding their possible potential applications. The density functional theory is used investigate different physical these...
The structural and mechanical stability of Fe2TaAl Fe2TaGa alloys along with the electronic properties are explored help density functional theory. On applying different approximations, enhancement semiconducting gap follows trend as GGA < mBJ + U. maximum forbidden gaps observed by U method Eg = 1.80 eV for 1.30 Fe2TaGa. elastic parameters simulated to determine strength ductile nature these materials. phonon calculations dynamical all materials because absence any negative frequencies....
For first time, the magneto-electronic structure with thermoelectric and mechanical properties of lanthanum-based double perovskite La2CuMnO6 are investigated, using first-principle methods. Generalized gradient approximation modified Becke-Jhonson potentials integrated to figure out exchange-correlation potential. The alloy stabilizes in cubic ferromagnetic nature determined structural parameters consistent experimental results. band profile reveals half-metallic character, which is further...
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...
Through the conventional DFT computation, we have designed new oxide double perovskites Ba2FeNiO6 and Ba2CoNiO6. The structural thermodynamic stabilities are predicted by optimizing crystal structure evaluation of enthalpy formation, respectively. Then using optimized lattice constant, explored different physical properties. GGA + mBJ electronic band-structure illustrates is a half-metal with 100% spin polarization at Fermi level. While Ba2CoNiO6 shows ferromagnetic semiconducting nature....
Abstract In the hunt for novel materials, we present self-consistent ab initio simulations of structural stability, electronic profile, and transport properties f -electron-based RbMO 3 (M = Np, Pu) perovskites within context density functional theory. The stability thermodynamic concerns are fixed by relaxing crystal structure computing energy formation, respectively. Furthermore, decisive physical features given materials have been outlined using optimised lattice constant retrieved from...
Abstract The structural stability, optoelectronic and magnetic characteristics of K 2 NaMI 6 (M = Mn, Co, Ni) halide double perovskites have been demonstrated to be explained using density functional theory computations. prominent generalized gradient approximation integration the mBJ potential are implemented estimate exchange–correlation potential, which is only unidentified parameter in state-of-the-art formulism. optimization, mechanical stability criteria, tolerance factor demonstrate...
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...