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First principle calculation of electronic, optical and magnetic properties of Zn1−xFexSe compound
International Journal of Modern Physics B ( IF 1.7 ) Pub Date : 2021-11-06 , DOI: 10.1142/s0217979221502787
N. A. Ismayilova 1 , I. I. Abbasov 2
Affiliation  

By employing the first principles method within the generalized gradient approximation for the exchange and correlation potential, the electronic, optical and magnetic properties of pure and Fe-doped zinc-blende ZnSe are investigated. According to the obtained band structure, density of state and optical spectrum the electronic origin of the maxima in the optical spectrum has been observed. The optical spectrum peak is generated mainly from the charge transfer between the Se(4p) and Zn(3p) states. Our results reveal that the strong spin polarization of the 3d states of the Fe atoms is the origin of antiferromagnetism in Zn1xFexSe. A decrease in the concentration of iron atoms in the supercell does not affect the stability of the AFM phase.

中文翻译:

Zn1-xFexSe 化合物的电子、光学和磁性的第一原理计算

通过在交换和相关电位的广义梯度近似中采用第一原理方法,研究了纯和掺铁的闪锌矿ZnSe的电子、光学和磁性。根据获得的能带结构、态密度和光谱,已经观察到光谱中最大值的电子起源。光谱峰主要由Se(4p)和锌(3p)状态。我们的结果表明,3的强自旋极化dFe原子的状态是Zn中反铁磁性的起源1-XX硒。超晶胞中铁原子浓度的降低不会影响 AFM 相的稳定性。
更新日期:2021-11-06
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