Electronic and magnetic properties of diluted magnetic semiconductors Zn1-xVxSe in zincblende structure
Electronic and magnetic properties of diluted magnetic semiconductors Zn1-xVxSe in zincblende structure
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DOI：
10.1016/j.ssc.2011.07.016
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发表时间：
2011-11-01
影响因子：
2.1
通讯作者：
Ahmadian, F.
中科院分区：
文献类型：
--
作者：
Ahmadian, F.
采用基于自旋极化密度泛函理论（DFT）的全势线性缀加平面波加局域轨道（FPLAPW + lo）方法研究了有序稀磁半导体Zn 1-xSe的结构、电子和磁性.通过计算不同x值下的生成热，给出了Zn_（1-x）Se合金中ZB和NiAs相的稳定区域。据证实，对于所有的x值，铁磁性结构是更稳定的比反铁磁性在这两个阶段。结果表明，在ZB相中，VSe为金属化合物，Zn 0.5V 0.5Se为完全的半金属化合物，Zn 0.25V 0.75Se和Zn 0.75V 0.25Se为近半金属化合物。Zn 0.5V 0.5Se化合物的计算总磁矩为3 μ（B），这是一个整数值，证实了其半金属特性。在Zn_（1-x）Se合金中，原子磁矩主要来自V原子，Se和Zn原子的贡献很小。讨论了Zn_（1-x）Se合金半金属度随晶格参数变化的稳健性。(C)2011爱思唯尔有限公司保留所有权利。
The full-potential linearized augmented plane wave plus local orbital (FPLAPW + lo) method based on spin-polarized density functional theory (DFT) was used in order to investigate the structural, electronic and magnetic properties of ordered dilute ferromagnetic semiconductors Zn1-xVxSe. The region of stability of ZB and NiAs phases in Zn1-xVxSe alloys has been introduced by calculating the heat of formation for x different values. It was confirmed that for all x values, the ferromagnetism structure is more stable than antiferromagnetism in both phases. The results showed that in the ZB phase, VSe exhibits a metallic nature, Zn0.5V0.5Se exhibits a complete half-metal characteristic and Zn0.25V0.75Se and Zn0.75V0.25Se are nearly half-metal compounds. The calculated total magnetic moment of Zn0.5V0.5Se compound is 3 mu(B), an integer value, confirming its half-metallic characteristic. In Zn1-xVxSe alloys the atomic magnetic moments mainly arise from the V atom with a little contribution from the Se and Zn atoms. The robustness of half-metallicity with respect to the variation of lattice parameters of Zn1-xVxSe alloys was discussed. (C) 2011 Elsevier Ltd. All rights reserved.