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

In this study, we have discovered a novel candidate series of half-metals by replacement of
the Ti atom with the rare-earth elements RE (= Dy, Ho, Er, or Tm) in the double perovskite Sr …

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 …

Experimental lattice constant has been used for theoretical predictions on structural, elastic,
mechanical, electronic magnetic thermoelectric and thermodynamic properties of Sr 2 …

We have investigated a series of double-perovskite oxides Sr2MMoO6− δ (M= Mg, Mn, Fe,
Co, Ni, Zn) for redox stability, oxygen content and crystal structure. Phases with M= Co, Ni …

Using the first principles approach within the Full Potential Linearized Augmented Plane
wave (FP-LAPW) method, the electronic, magnetic, optical and thermoelectric properties of …

Here we report a theoretical analysis of various technologically important physical properties
of double perovskites K 2 ScAuX 6 (X= Cl, Br) including thansport, optoelecronic, and …

A density functional theory (DFT) employing generalized gradient approximation (GGA) and
modified Becke Johnson (TB-mBJ) potential have been used to study the electronic …

Abstract Cubic double perovskites Ba 2 XMoO 6 (X= V, Cr and Mn) compounds are studied
using the full potential linearized augmented plane wave (FP-LAPW) method within the …

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