Effect of Strong Correlations on the Spin-polarized Electronic Energy Bands of the CdMnTe Solid Solution
Effect of Strong Correlations on the Spin-polarized Electronic Energy Bands of the CdMnTe Solid Solution
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强相关性对 CdMnTe 固溶体自旋极化电子能带的影响
DOI：
10.21272/jnep.11(1).01009
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发表时间：
2019
影响因子：
--
通讯作者：
O. Malyk
中科院分区：
文献类型：
--
作者：
S. Syrotyuk;O. Malyk
研究了强d电子相关性对固溶体Cd1-xMnxTe （x0.25）中电子能带参数值的影响。在第一阶段，用GGA方法获得了自旋分辨电子能带。在第二阶段，通过混合交换相关函数PBE0考虑了Mn d-电子的强相关性，在第三阶段，同时考虑了Mn和Cd d-电子的相关性。结果表明，该材料是两种自旋通道的半导体。发现对于自旋上电子，考虑到Mn 3d电子的强相关性后，价带顶部移动了- 0.10 eV，导带底部增加了0.02 eV，导致带隙Eg增加了0.12 eV。Cd 4d电子的强相关性使Eg值增加了0.03 eV。自旋上电子的Eg总增加量等于0.15 eV。对于自旋下电子，Mn的强三维电子相关性导致价带顶部增加了0.12 eV，导带底部增加了0.54 eV，导致带隙增加了0.42 eV。Cd 4d电子的强相关性使Eg值增加了0.02 eV。自旋下态的Eg总增加量为0.44 eV。结果表明，对于自旋上电子，不考虑d电子强相关性的固溶体Eg值为1.32 eV，而考虑Mn的3d电子相关性的固溶体Eg值为1.44 eV。加上Cd的4d电子相关，其Eg值为1.47 eV。研究发现，对于自旋下电子，不考虑d电子强相关性的固溶体Eg值为1.69 eV，而考虑Mn的3d电子相关性的固溶体Eg值为2.11 eV。而对Cd的4d电子相关的计算只导致Eg轻微增加到2.13 eV。
The influence of strong d-electron correlations on the values of the parameters of the electron energy bands in the solid solution Cd1-xMnxTe (x 0.25) was studied. At the first stage, the spin-resolved electronic energy bands were obtained in the GGA approach. At the second stage, strong correlations were taken into account for the Mn d-electrons by means of the hybrid exchange-correlation function PBE0, and at the third stage, correlations of the Mn and Cd d-electrons were included simultaneously. It was revealed that the material is a semiconductor for both spin channels. Found that for spin-up electrons, after taking into account the strong correlations of the Mn 3d-electrons, the top of the valence band was shifted by – 0.10 eV, and the bottom of the conduction band has increased by 0.02 eV, which resulted in an increase in the band gap, Eg, by 0.12 eV. Strong correlations of the Cd 4d-electrons add to an increase in Eg a value of 0.03 eV. The total increase in Eg for spin-up electrons is equal to 0.15 eV. For the spin-down electrons, the inclusion of strong 3d-electron correlations of Mn led to an increase in the top of the valence band by 0.12 eV, and the bottom of the conduction band has increased by 0.54 eV, resulting in an increase in the band gap by 0.42 eV. Strong correlations of the Cd 4d-electrons add to an increase in Eg a value of 0.02 eV. The total increase in Eg for spin-down states equals 0.44 eV. It was found that for spin-up electrons, the value of Eg of solid solution, without taking into account strong correlations of d-electrons, is 1.32 eV, and the inclusion of 3d-electron correlations of Mn leads to the Eg value of 1.44 eV. And the additional inclusion of 4d-electron correlations of Cd gives the Eg value of 1.47 eV. It was found that for spin-down electrons, the value of Eg of a solid solution, without taking into account the strong correlations of d-electrons, is 1.69 eV, and the inclusion of 3d-electron correlations of Mn leads to the Eg value of 2.11 eV. And the accounting of 4d-electron correlations of Cd has caused only a slight increase in the Eg to 2.13 eV.