Ab initio predictions of the stability and structural properties of zincblende (III,TM)V magnetic semiconductor alloys

Author(s)

Caetano, C. ^[1] ; Pela, R. R. ^{[2, 3, 4]} ; Martini, S. ^[5] ; Marques, M. ^[2] ; Teles, L. K. ^[2]

Affiliation

^[1] Univ Fed Fronteira Sul, BR-85770000 Realeza, PR - Brazil

^[2] DCTA, Inst Tecnol Aeronaut, Grp Mat Semicond & Nanotecnol, BR-12228900 Sao Jose Dos Campos - Brazil

^[3] Humboldt Univ, Inst Phys, Theoret Festkorperphys Zum Grossen Windkanal 6, D-12489 Berlin - Germany

^[4] IRIS Adlershof, Theoret Festkorperphys Zum Grossen Windkanal 6, D-12489 Berlin - Germany

^[5] Univ Sao Judas Tadeu, Fac Tecnol & Ciencias Exatas, Grp Pesquisa Microeletron & Disposit Optoeletron, BR-03166000 Sao Paulo, SP - Brazil

• Document type: Journal article
• Source: Journal of Magnetism and Magnetic Materials; v. 405, p. 274-281, MAY 1 2016.
• Web of Science Citations: 2

Abstract

First-principles calculations and statistical methods were combined to study electronic, magnetic, thermodynamic and structural properties of zincblende (III,Mn)V and (III,Cr)V magnetic semiconductor alloys, including both nitride and arsenide alloys. From phase diagrams it was observed that nitride alloys are much less stable than arsenide ones, although the former ones have more localized d-states at the Fermi level. It was observed that all alloys present an anisotropic behavior, with the strongest magnetic interaction in the (110) direction. The relationship between the structural properties of these alloys and their electronic and magnetic characteristics (i.e., their half-metallicity) was investigated. (C) 2016 Elsevier B.V. All rights reserved. (AU)

• FAPESP's process: 06/05858-0 - Theoretical study of semiconductor alloys for applications in spintronics and optoelectronics
• Grantee: Lara Kühl Teles
• Support Opportunities: Research Grants - Young Investigators Grants