The continuous miniaturization of charge-based electronic devices and overcoming the
bottleneck of Moore's law have driven the rapid growth of spintronics, spintronics operates …

Self-consistent ab initio calculations with highly precise spin-polarised, density functional
theory (DFT) have been performed for the first time, to study the structural stability …

In this work, a rule for predicting half-metallic compensated-ferrimagnets in the class of
Heusler compounds will be described. This concept results from combining the well-known …

This paper is a review of the state-of-the-art research concerning the first-principle
simulation, synthesis, properties, and application prospects of a new class of magnetic …

Layered structures especially perovskites have titanic potential for novel device applications
and thanks to the multifunctional properties displayed in these materials. We forecast and …

Double perovskite Sr 2 Cr Os O 6 is (or is very close to) a realization of a spin-asymmetric
semimetallic compensated ferrimagnet, according to first principles calculations. This type of …

A combined high pressure and temperature investigation on recently reported cubic
perovskite PbMoO 3 have been performed within the most accurate density functional theory …

Taking into account Goodenough's superexchange rules, including both full structural
relaxation and spin-orbit coupling, and checking strong correlation effects, we look for …

Highly precise and accurate density functional theory has been used to check the structural,
elasto-mechanical thermo-electronic and thermodynamic properties of XMoO 3 (X= Sr, Ba) …

The half metallic properties of the recent synthesized Sr2CuOsO6 were predicted by using
the density functional theory. The effects of electron correlation and spin–orbit coupling …