We report systematic results from ab initio calculations with density functional theory on
three cubic structures, zincblende (zb), rocksalt (rs) and cesium chloride (cc), of the ten 3d …

We have performed ab initio calculations on 29 nitride phases of transition metals from the
3d, 4d and 5d rows, in NbO structure. We calculated cohesive energy, lattice constant and …

The structures and properties of rhenium nitrides are studied with density function based first
principle method. New candidate ground states or high-pressure phases at Re: N ratios of 3 …

Dopant-free carrier-selective contacts based on metal compounds have attracted
considerable attention for high-efficiency crystalline silicon solar cells. In this work, the …

The paper presents an ab initio approach to the cohesive, vibrational, and phase stability
properties of the MX (cF8) NaCl-type structure compounds formed by M= Sc to Ni of the 3d …

We review topological approaches to the analysis of crystal structures of intermetallic
compounds and to searching for structural relations between them as the relations between …

Transition metal nitrides possess important properties of interest such as superconductivity,
high hardness, optical, electronic and magnetic among others which are relevant for …

Technetium nitrides with various ideal stoichiometries have been investigated with the first-
principle method at the pressures between 0–60 GPa. It have been found that there could be …

Phase transition of rhenium mononitride (ReN) in NaCl, CsCl, zincblende (ZB), NbO,
wurtzite (WZ), NiAs, WC, PtS, Pmn2 1 and Cmc2 1 structures have been studied by using the …

Structural stability, elastic and electronic properties of boron suboxide, B 6 O, up to 300 GPa
were investigated by first-principles calculations. Structural searching and enthalpy …