Oxygen-vacancy-induced magnetism in anti-perovskite topological Dirac semimetal BaSnO.

The thermodynamic, structural, magnetic and electronic properties of the pristine and intrinsic vacancy-defect-containing topological Dirac semimetal BaSnO are studied using first-principles density functional theory calculations. The thermodynamic stability of BaSnO has been evaluated with reference to its competing binary phases BaSn, BaSn and BaO. Subsequently, valid limits of the atomic chemical potentials derived from the thermodynamic stability were used for assessing the formation of Ba, Sn and O vacancy defects in BaSnO under different synthesis environments.

Structural stability and evolution of half-metallicity in BaCaMoO: interplay of hole- and electron-doping.

Half-metallic ferromagnetic materials have attracted a lot of attention due to their probable technological applications in spintronics. In this respect, doping plays a crucial role in tailoring or controlling the physical properties of the system. Herein, the impact of both hole and electron doping on the structural, electronic and magnetic properties of the recent high pressure synthesized non-magnetic insulator BaCaMoO double perovskite oxide are investigated by replacing one of the Mo ions with Nb and Tc.

Evaluation of thermodynamics, formation energetics and electronic properties of vacancy defects in CaZrO.

Using first-principles total energy calculations we have evaluated the thermodynamics and the electronic properties of intrinsic vacancy defects in orthorhombic CaZrO. Charge density calculations and the atoms-in-molecules concept are used to elucidate the changes in electronic properties of CaZrO upon the introduction of vacancy defects. We explore the chemical stability and defect formation energies of charge-neutral as well as of charged intrinsic vacancies under various synthesis conditions and also present full and partial Schottky reaction energies.