Predictions of observable properties by density-functional theory calculations (DFT) are
used increasingly often by experimental condensed-matter physicists and materials …

Linearized augmented planewave methods are known as the most precise numerical
schemes for solving the Kohn–Sham equations of density-functional theory (DFT). In this …

The WIEN2k program is based on the augmented plane wave plus local orbitals (APW+ lo)
method to solve the Kohn–Sham equations of density functional theory. The APW+ lo …

CP2K is an open source electronic structure and molecular dynamics software package to
perform atomistic simulations of solid-state, liquid, molecular, and biological systems. It is …

In this paper, we present the effectiveness of the IRelast package for the elastic constants
(ECs) of crystals with different symmetries like Cubic, Hexagonal, Tetragonal, Orthorhombic …

Layered sodium‐ion oxides hold considerable promise in achieving high‐performance
sodium‐ion batteries. However, the notorious phase transformation during charging …

This paper presents a computational analysis of some physical properties of Ba 2 YBiO 6
double perovskite, using full potential density functional theory (DFT) calculations. Our study …

INTRODUCTION The reproducibility of results is one of the underlying principles of science.
An observation can only be accepted by the scientific community when it can be confirmed …

We present critic 2, a program for the analysis of quantum-mechanical atomic and molecular
interactions in periodic solids. This code, a greatly improved version of the previous critic …

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 …