Ab initio study of physical properties of metals and alloys Theoretical study of superconductorsHydrothermal synthesisSingle crystal growth and Characterization Physical properties of Perovskite materials
The vision of this group is to apply different computational methodologies to understand sophisticated phenomena in nature. Researchers of this group use different numerical codes such as CASTEP, Quantum Espresso, Win2K, SCAPES e.t.c to investigate the electronic structure, mechanical properties, electronic properties, hardness, thermal properties, lattice dynamics and optical properties, under the framework of Density Functional Theory (DFT).
The mission of this research group is to stimulate the interaction among physicists, mathematicians, and computer scientists.
This article presents in-depth information on the Electronic, mechanical, optical, and Thermodynamic of XCaF3 (X= Ag, K, Cs, and Rb) fluoride perovskite. These properties were studied through first-pr...
The physical features of cubic-type olivine materials Mg2XO4 (X = Si, and Ge) were studied using an ab-initio method based on density functional theory (DFT). All of our calculated results and earlier...
Insight into the physical properties of the chalcogenide XZrS3 (X = Ca, Ba) perovskites. Summary: This study investigates the structural, mechanical, optical, thermal and electronic properties of the ionic semiconducting materials XZrS3 (X = Ca, Ba) within the framework of Density Functional Theory (DFT). Here, the elastic constant, elastic anisotropy and electric field polarization-dependent optical properties of XZrS3 have been studied for the first time. Calculated lattice parameters have shown excellent agreement with experimental values. The elastic stiffness constants confirm the mechanical stability of both compounds. Electronic band structures of the studied material exhibit the direct bandgap semiconductor with the value of 1.3 eV and 1.1 eV, respectively, which is ideal for solar cell (0.9-1.56eV) and optoelectronic device applications. Although XZrS3 (X = Ca, Ba) is elastically anisotropic, it has little optical anisotropy. Due to the relatively low Debye temperature (D), the thermal conductivity of lattice (kph), and minimum thermal conductivity (Kmin), the studied materials can be used as thermal barrier coating (TBC) materials. The heat capacity, Debye temperature and thermal coefficient of expansion has all been computed.
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