S. Amari

Half-Metallic Ferromagnetism in Double Perovskite Ca2CoMoO6 Compound: DFT+U Calculations

A systematic investigation on magnetism and spin-resolved electronic properties in double perovskite Ca2CoMoO6 compound was performed by using the full-potential augmented plane wave plus local orbitals (APW+lo) method within the generalized gradient approximation (GGA-PBE) and GGA-PBE+U scheme. The stability of monoclinic phase (P21∕n #14) relative to the tetragonal (I4∕m#87) and cubic (Fm3m #225) phase is evaluated. We investigate the effect of Hubbard parameter Uon the ground-state structural and electronic properties of Ca2CoMoO6 compound. We found that the ferromagnetic ground state is the most stable magnetic configuration. The calculated spin-polarized band structures and densities of states indicate that the Ca2CoMoO6 compound is half-metallic (HM) and half-semiconductor (HSC) ferromagnetic (FM) semiconductor with a total magnetic moment of 6.0 using GGA-PBE and GGA-PBE+U, respectively. The Hubbard U parameter provides better description of the electronic structure. Using the Vampire code, an est...

Ferromagnetism in RaBi with Zinc-Blende and Wurtzite Structures: Ab-initio Prediction

Using density-functional theory within the generalized-gradient approximation, we explore the magnetic behavior induced by nonmagnetic atoms Ra and Bi in RaBi binary compound in five crystalline st...

Structural Stability, Electronic and Magnetic Properties of (Ni1−xCox)2MnSn Quaternary Heusler Alloys

In this study, we present the calculated structural, electronic and magnetic properties of mixed Heusler alloys (Ni1−xCox)2MnSn. Using ab initio calculations with the full-potential augmented plane...