Abstract

CASIANO JIMENEZ, Gladys; ORTEGA LOPEZ, César  and  ESPITIA R, Miguel J. Electronic structure and the half-metallic ferromagnetic behavior of the ti-doped bn system studied using first-principlesEstructura electrónica y comportamiento semimetálico y ferromagnético del sistema bn dopado con ti estudiado usando primeros principios. Rev. LatinAm. Metal. Mater. [online]. 2016, vol.36, n.2, pp.185-191. ISSN 0255-6952.

In this work using the first-principles in the framework of Density Functional Theory the structural properties, electronic structure and magnetism of Ti-doped w-BN are studied. Our calculations were performed with the ultrasoft pseudopotentials method, employed exactly as implemented in Quantum ESPRESSO code. For the B_0.9375Ti_0.0625N and B_0.875Ti_0.125N concentrations it is found a ferromagnetic and half-metallic behavior with 100% carrier spin polarization of the conduction carriers in the ground state. The calculations showed that the substitution of a Ti atom at the B site (B0.9375Ti0.0625N compound) introduces a magnetic moment of 1.0 μB, while two Ti atoms substitutions (B_0.875Ti_0.125N compound) introduce a magnetic moment of 2.0 μB. These magnetic properties come from hybridization and polarization of states Ti-3d and their first neighboring B-2p and first neighboring N-2p atoms. Calculated magnetic properties indicate that Ti-doped w-BN compound can potentially be used in diluted magnetic semiconductors or as spin injectors.

Keywords : w-BN; half-metallic behavior; electronic and magnetic properties; w-BN; comportamiento semimetálico; propiedades electrónicas y magnéticas.

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