Experimental and theoretical data on new compounds, nitrides and carbides of the platinum
group 4d and 5d metals (ruthenium, rhodium, palladium, osmium, iridium, platinum) …

Electronic structures, elastic properties and thermal stabilities of Mg17Al12, Mg2Si and Al2Y
have been determined from first-principle calculations. The calculated heats of formation …

The ground state properties of W–C binary compounds (h-WC, c-WC, α-W2C, β-W2C, γ-
W2C, ɛ-W2C) are studied in this paper by using first-principles calculations. Formation …

Binary chromium carbides display excellent wear resistance, extreme stiffness and oxidation
resistance under high temperature. The influence of applied pressure on electronic …

Thermal stabilities, elastic properties and electronic structures of MgSc, MgY and MgLa have
been determined from first-principle calculations. The calculated heats of formation and …

A comprehensive first principles study of structural, elastic, electronic, phonon and
thermodynamical properties of novel metal carbide, platinum carbide (PtC) is reported within …

First principles density functional theory is used to study the physical properties of LaMnO 3
in its orthorhombic (Pnma), cubic (Pm-3m) and rhombohedral (R-3c) phases, using Full …

In the present study, the ground-state properties of Ni 3 X intermetallic compounds were
analyzed by means of the first-principles pseudo-potential method using the Cambridge …

First principles calculations of structural, electronic, mechanical, and thermodynamic
properties of different polymorphs of BiVO 4 are performed using Bender-type plane/wave …

The structural, electronic, elastic, thermodynamic, magnetic, and optical properties of yttrium-
based full-Heusler alloys of the form Y 2 CrZ (Z= Si, Ge, Sn) have been studied by first …