Ab initio predictions of the stability and structural properties of zincblende (III,TM)V magnetic semiconductor alloys
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- 作者：C. Caetano<sup>asup><sup> ; sup><sup>ccaetano@uffs.edu.br" class="auth_mail" title="E-mail the corresponding authorsup> ; R.R. Pela<sup>bsup><sup> ; sup><sup>1sup><sup> ; sup><sup>ronaldorpela@gmail.com" class="auth_mail" title="E-mail the corresponding authorsup> ; S. Martini<sup>csup> ; M. Marques<sup>bsup> ; L.K. Teles<sup>bsup><sup> ; sup><sup>lkteles@ita.br" class="auth_mail" title="E-mail the corresponding authorsup>
- 关键词：Magnetic semiconductors ; Phase separation ; Density functional theory ; Lattice parameter ; Vegard's law ; Alloys
- 刊名：Journal of Magnetism and Magnetic Materials
- 出版年：2016
- 出版时间：1 May 2016
- 年：2016
- 卷：405
- 期：Complete
- 页码：274-281
- 全文大小：1073 K
文摘
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 <span id="mmlsi0004" class="mathmlsrc"><span class="formulatext stixSupport mathImg" data-mathURL="/science?_ob=MathURL&_method=retrieve&_eid=1-s2.0-S0304885316300117&_mathId=si0004.gif&_user=111111111&_pii=S0304885316300117&_rdoc=1&_issn=03048853&md5=fc2152e5d06c58f92bf5f6bda0bc6851" title="Click to view the MathML source">〈110〉span><span class="mathContainer hidden"><span class="mathCode">span>span>span> direction. The relationship between the structural properties of these alloys and their electronic and magnetic characteristics (i.e., their half-metallicity) was investigated.