Sunil Singh Chouhan

Study of structural, electronic and elastic properties of RPd3 (R = Lu and Sc) compounds

The structural, electronic and elastic properties of nonmagnetic RPd3 (R = Lu and Sc) compounds, which crystallize in AuCu3-type structure, are studied using first principles density functional theory based on full potential linearized augmented plane wave (FP-LAPW) method. The calculations are carried out within the PBE-GGA and WC-GGA for the exchange correlation potential. Our calculated ground state properties such as lattice constant (a0), bulk modulus (B) and its pressure derivative (B’) are in good agreement with the experimental results. We first time predict the elastic constants for these compounds using different approximations of GGA. These RPd3 compounds are found to be ductile in nature in accordance with Pugh’s criteria. The computed electronic band structures and density of states show metallic character of these compounds.

First principles study on electronic structure and elastic properties of LaCd and LaHg

Full -potential linearized augmented plane wave method (FP- LAPW) has been used for the comparative study of electronic structure and elastic properties of CsCl-type LaCd and LaHg intermetallic compounds using generalized gradient approximation (GGA). The density of states at the Fermi Level, N (EF), is found to be 0.06 and 3.03 states/eV for LaCd and LaHg respectively. We report elastic constants for these compounds for the first time. The ductility/brittleness of these compounds has been analyzed using Pugh rule and Cauchy’s pressure.

Structural, electronic and elastic properties of LaX3(X = In, Sn and Tl) compounds: A FP-LAPW study

A theoretical study of structural, electronic and elastic properties of non magnetic rare-earth intermetallics LaX3 (X = In, Sn and Tl), which crystallize in AuCu3-type structure, is performed using first principles density functional theory (DFT) based on full potential linearized augmented plane wave (FP-LAPW) method. The calculations are carried out within the generalized gradient approximation (GGA) for the exchange correlation potential. The calculated ground state properties such as lattice constants and bulk moduli agree well with the experiment. We present the elastic constants for these compounds for the first time. From energy dispersion curves, it is found that these compounds are metallic in nature.

Pressure Induced Structural Phase Transition of ScC and YC: A FP‐LAPW Study

The full potential linearized augmented plane wave (FP‐LAPW) method has been used to investigate systematically the structural and electronic properties of non‐magnetic NaCl‐type ScC and YC. We predict a B1 to B2 structural phase transition at 127.8 and 80.4 GPa for ScC and YC, respectively and the structural parameters such as lattice constant, bulk modulus are reported. The band structures and density of states at ambient as well as at high pressure are computed. Our results are in good agreement with available experimental and theoretical data. To the best of our knowledge, this is the first quantitative theoretical prediction of the structural phase transition of ScC and YC, for which no experimental work has been reported so far.

Structural and Electronic Properties of Anti‐Ferromagnetic GdAs

The density functional theory within the generalized gradient approximation (GGA) and local spin density approximation (LSDA) has been used to calculate the structural and electronic properties of gadolinium monoarsenide GdAs at ambient as well as at high pressure. At ambient pressure, GdAs possess NaCl‐type structure while magnetically it is stable in anti‐ferromagnetic (AFM) state and is found to undergo from its ambient NaCl (B1) structure to primitive tetragonal structure (PT) at 42.8 GPa along with the volume collapse of 8.1%. Spin polarized band structure is computed. It is clear from the band structures that it shows metallic character at ambient conditions. We have calculated the lattice constant, bulk modulus and pressure derivative of bulk modulus. Our results are in good agreement with available experimental and other theoretical results.