In this article, the structural, elastic, electronic, and magnetic characteristics of both regular inverse Heusler alloys, Sc2TiAl Sc2TiSi, were investigated using a full-potential, linearized augmented plane-wave (FP-LAPW) method, within density functional theory. The optimized structural parameters determined from minimization total energy versus volume unit cell. band structure DOS calculati...

Computational work is a vital part of much scientific research. In materials science research in particular, theoretical models are usually needed to understand measurements. There is currently a double barrier that keeps a broad class of researchers from using state-of-the-art materials science codes: the software typically lacks user-friendliness, and the hardware requirements can demand a si...

The all-electron linearized augmented planewave (LAPW)methods are among themost accurate to solve the Kohn–Sham equations of density functional theory for periodic solids. In the LAPWmethods, the unit cell is partitioned into spheres surrounding the atoms, inside which the wave functions are expanded into spherical harmonics, and the interstitial region, where the wave functions are expanded in...

Elastic properties play a key role in materials science and technology. The elastic tensors at any order are defined by the Taylor expansion of the elastic energy or stress in terms of the applied strain. In this paper, we present ElaStic, a tool that is able to calculate the full second-order elastic stiffness tensor for any crystal structure from ab initio total-energy and/or stress calculati...

The double perovskite Ba2NaOsO6 with heptavalent Os (d ) is observed to remain in the ideal cubic structure (i.e. without orbital ordering) despite single occupation of the t2g orbitals, even in the ferromagnetically ordered phase below 6.8K. Analysis based on the ab initio dispersion expressed in terms of an Os t2g-based Wannier function picture, spin-orbit coupling, Hund’s coupling, and stron...

A robust, user-friendly, and automated method to determine quantum conductance in quasi-one-dimensional systems is presented. The scheme relies upon an initial density-functional theory calculation in a specific geometry after which the ground-state eigenfunctions are transformed to a maximally-localised Wannier function (MLWF) basis. In this basis, our novel algorithms manipulate and partition...

The electronic and optical properties of CdSe in two phases, cubic and wurtzite, have been studied by first principal calculations using the density functional theory. The optical parameters such as transmittance, optical absorption, refractive index and extinction coefficient have been investigated. We have calculated also the band structure, and total/partial density of state using the full p...

Samples of Fe-Al-C alloys of varying composition were synthesized under high pressures and temperatures. From X-ray analysis data, only K-phase with usual for it average parameter of elemental lattice cell, a = 0.376 nm, carbide Fe3C and cubic diamond reflexes were present before and after cooling to the temperature of liquid nitrogen.Calculations were made of the parameters of unit cells, the ...