High-entropy alloys constitute a new class of materials that provide an excellent combination
of strength, ductility, thermal stability, and oxidation resistance. Although they have attracted …

High-entropy alloys constitute a new class of materials whose very existence poses
fundamental questions regarding the physical principles underlying their unusual phase …

Generalized gradient approximations (GGA's) seek to improve upon the accuracy of the
local-spin-density (LSD) approximation in electronic-structure calculations. Perdew and …

The information contained in the exact exchange potential of atoms as calculated in the
optimized-potential model is used to analyze generalized approximations (GGA's) from a …

The crystal structure and phase stability of selenium and tellurium have been investigated by
total-energy calculations within the local-density approximation (LDA), without and including …

The structural, electronic, and magnetic properties of Co 2 Mn X (X= Si, Ge, Sn) Heusler
compounds have been determined by means of all-electron full-potential linearized …

We perform density-functional theory (DFT) calculations of carbon dissolution and diffusion
in iron, the latter being a typical example of interstitial diffusion. The Kohn-Sham equations …

Abstract Recently, Engel and Vosko have proposed an alternative form of a generalized
gradient approximation (GGA)[Phys. Rev. B 47, 13 164 (1993)] within density-functional …

The Dynamical Mean Field Theory (DMFT) in combination with the band structure methods
has been able to address reach physics of correlated materials, such as the fluctuating local …

First-principles calculations of the energy of various crystal structures of Fe, Ni and ordered
Fe–Ni compounds with different stoichiometries have been performed by the linearized …