☆ 4.5 Article

The half-metallic ferromagnetism character in Be1-xVxY (Y=Se and Te) alloys: An ab-initio study

JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS (2015)

Journal

JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS

Volume 379, Issue -, Pages 63-73

Publisher

ELSEVIER

DOI: 10.1016/j.jmmm.2014.11.004

Keywords

Alloys; First first-principles calculations; Electronic properties; Magnetic properties

Categories

Materials Science, Multidisciplinary Physics, Condensed Matter

Funding

National Natural Science Foundation of China [61202399]
Natural Science Foundation of Beijing, China [4112039]
National Plan for Science, Technology and Innovation [11-NAN1465-02]

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Abstract

Ab-initio calculations for V-doped BeSe and BeTe semiconductors are performed by moans of all full potential linearized augmented plane wave plus local orbital (FP-LAPW + lo) method. The structural properties are optimized using the Wu-Cohen generalized gradient approximation functional, whereas modified Becke and Jhonson local density approximation functional has been employed for evaluating the spin polarized electronic and magnetic properties. Magnetic stability at various doping concentrations in ferromagnetic (FM) and anti-ferromagnetic (AFM) ordering is investigated by comparing the minimum total energies and enthalpies of formation (Delta H). Studied band structures, density of states, total energy, exchange interactions and magnetic moments manifest both alloys with half-metallic ferromagnetic behavior. Moreover, their valance bands are found to be paired ferromagnetically with V atoms. Furthermore, it was observed that the magnetic moment of vanadium atom reduces from free space charge value due to p-d hybridization which yields small magnetic moments On the Be, Se and Te sites. (C) 2014 Elsevier B.V. All rights reserved.

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