The experimental technique of angle-and spin-resolved ultraviolet photoemission has been
developed into an important tool for investigating the electronic structure of crystalline …

The theoretical treatment of complex oxide structures requires a combination of efficient
methods to calculate structural, electronic, and magnetic properties, due to special …

The structural, electronic, elastic, magnetic, and thermodynamic properties of two new
Heusler alloys Rh 2 MnZ (Z= Zr, Hf) are studied based on the first principal calculation using …

Structural, electronic, elastic and thermodynamic properties of Ni 2 LaZ (Z= As, Sb and Bi)
Heusler alloys based on rare earth element have been investigated using full-potential …

Spectral distribution functions of electron-phonon interaction α 2 F (ω) obtained by ab initio
linear-response calculations are used to describe various superconducting and transport …

A detailed description of a method for calculating static linear-response functions in the
problem of lattice dynamics is presented. The method is based on density-functional theory …

We review some recent conceptual improvements of the Korringa–Kohn–Rostoker (KKR)
Green function method for electronic structure calculations. After an introduction into the …

The energy conversion efficiency is one of the attributes that make Heusler alloys an
extraordinary candidate for thermoelectric applications. In this paper, we have examined the …

This study investigates the structural stability, electronic, elastic, magnetic, thermodynamic,
and thermoelectric properties of Ru2MnNb alloy by employing first-principles calculations …

The Augmented Spherical Wave (ASW) method is one of the most powerful approaches to
handle the requirements of finite basis sets in DFT calculations. It is particularly suited for the …