Jisha Annie Abraham

Electronic Structure, Electronic Charge Density, and Optical Properties Analysis of GdX3 (X = In, Sn, Tl, and Pb) Compounds: DFT Calculations

The electronic properties of magnetic cubic AuCu3 type GdX3 (X = In, Sn, Tl, and Pb) have been studied using first principles calculations based on density functional theory. Because of the presence of strong on-site Coulomb repulsion between the highly localized 4f electrons of Gd atoms, we have used LSDA

First-principles theoretical prediction of structural and elastic properties of some AlX intermetallics

The structural and elastic properties of aluminum based some intermetallics, AlX (X = Mg, Co, Rh, Pd and Ir) have been investigated using full potential linearized augmented plane wave (FP-LAPW) method based on density functional theory (DFT). The exchange-correlation term was treated within generalized gradient approximation (GGA). Grounds state properties i.e. lattice constants (a0), bulk modulus (B) and first-order pressure derivative of bulk modulus (B’) are presented. Our calculated results for C11, C12 and C44 have been compared with available previous theoretical data. The Youngs modulus (G), shear modulus (E), sound wave velocities and Debye temperature are the first theoretical prediction for these compounds. Using Pughs rule and Cauchy pressure the ductile/brittle character of these compounds are satisfied.

FP-LAPW based investigation of structural, electronic and mechanical properties of CePb3 intermetallic compound

A theoretical study of structural, electronic, elastic and mechanical properties of CePb3 intermetallic compound has been investigated systematically using first principles density functional theory. The calculations are carried out within the three different forms of generalized gradient approximation (GGA) and LSDA for the exchange correlation potential. The ground state properties such as lattice parameter (a0), bulk modulus (B) and its pressure derivative (B′) are calculated and obtained lattice parameter of this compound shows well agreement with the experimental results. We have calculated three independent second order elastic constants (C11, C12 and C44), which has not been calculated and measured yet. From energy dispersion curves, it is found that the studied compound is metallic in nature. Ductility of this compound is analyzed using Pugh’s criteria and Cauchys pressure (C11-C12). The mechanical properties such as Youngs modulus, shear modulus, anisotropic ratio, Poisons ratio have been calc...