The lattice constant, formation enthalpy, and elastic parameters of Cu 1-x Au x (0⩽ x⩽ 1)
alloys in the face centered cubic crystallographic phase are investigated by using the first …

We present a methodology to predict magnetic systems using ab initio methods. By
employing crystal structure method and spin-polarized calculations, we explore the relation …

The binding surface of Fe-rich Fe-Pd alloys is explored by means of first-principles
calculations in the framework of density functional theory involving unconstrained …

Using a first‐principles quantum mechanical method, we calculated the (001) and (110)
interfacial energies between the low temperature α and α′ phases of Fe–Cr alloys as …

We present here an optimized and parallelized version of the augmented space recursion
code for the calculation of the electronic and magnetic properties of bulk disordered alloys …

In general, FeCrAl alloys are faced with the separation of the high-chromium solid solution
into α and α′ phases. For the Fe-25Cr-5Al-RE alloy, it is imperative to investigate the …

We study the electronic structure and a mean-field phase analysis based on the pair–pair
energies derived from first-principles electronic structure calculations of AuFe and NiMo …

We present here a generalized augmented space recursive technique which includes the
effects of diagonal and environmental disorder explicitly: an analytic, lattice translational …

Abstract For FeCr/IrMn bilayers, the exchange bias training effect and the magnetization
reversal mechanism are correlated to each other and depend on the composition of the …

Using first-principles density-functional calculations, we present a formalism for a reciprocal-
space study of the electronic structure of random ternary alloys. The formalism is based on …