The latest release of the Crystal program for solid‐state quantum‐mechanical ab initio
simulations is presented. The program adopts atom‐centered Gaussian‐type functions as a …

The tetragonal to orthorhombic ferroelastic phase transition between rutile-and CaCl 2-type
SiO 2 at high pressures is studied using first-principles calculations and the Landau free …

The elasticity of materials is important for our understanding of processes ranging from brittle
failure, to flexure, to the propagation of elastic waves. Seismologically revealed structure of …

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 double perovskites are emerging materials for renewable energy and potential
alternatives to the organic and lead-based solar cells. In the present work, we have …

Focusing on renewable energy device applications, we explored double perovskites K 2
AgAsX 6 (X= Cl, Br) halides for the first time. We used WIEN2k (all-electron method) and …

In this study, the mechanical stability, elastic properties, including single-crystal elastic
constants, polycrystalline elastic modulus and elastic anisotropy, Debye temperatures …

We report ab initio computer modeling of the high-pressure cubic forms of Zr 3 N 4 and Hf 3
N 4. Equilibrium structural parameters were derived at 0 K and zero pressure for different …

We use a first-principles rational-design approach to demonstrate the potential of
semiconducting half-Heusler compounds as a previously unrecognized class of …

MAX phase series materials have excellent thermal, electrical and mechanical properties,
and have great research potential. In this work, the structural characteristics, elastic …