The structural, magnetic, electronic, elastic and mechanical properties of full-Heusler
compounds Co 2 YAl (Y= Fe, Ti), in L2 1 type structure are determined using the density …

Density functional theory (DFT) methods for calculating the quantum mechanical ground
states of condensed matter systems are now a common and significant component of …

The structural, elastic, electronic, and optical properties of half-Heusler CaMgZ (Z= C, Si, Ge,
Sn, Pb) compounds are investigated herein. Density functional theory based on the full …

Ab initio full-potential (linearized) augmented plane-wave plus local orbitals (FP-(L) APW+
lo) calculations are performed to study the hydrostatic pressure dependence of the …

In this paper we present details of our developed open source software, cubic-elastic, for the
calculation of the elastic constants (ECs) of cubic crystals. The comparison of the calculated …

The structural, elastic, electronic, magnetic and thermodynamic properties of Co 2 TaGa full-
Heusler alloy are investigated using density functional theory-based full-potential linearized …

A theoretical formalism to calculate the single crystal elastic constants for orthorhombic
crystals from first principle calculations is described. This is applied for TiSi 2 and we …

First-principles calculations of the relative stability, structure, and physical properties of
carbon nitride polymorphs predict a cubic form of C3N4 with a zero-pressure bulk modulus …

Ab initio density functional theory is employed to investigate the structural, elastic, electronic
and optical properties of the half-Heusler NaScSi alloy. The lattice constants are very near to …

A series of full-Heusler based on rare earth Ag2YB (Y= Nd, Sm, Gd) are studied by
linearized augmented plane waves with total potential (FP-LAPW) method. We have …