静水压力和阳离子空位对ZnSe:T晶体(T = Ti, V, Cr, Mn, Fe, Co, Ni)电子和磁性能的影响

S. Syrotyuk
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引用次数: 1

摘要

在闪锌矿结构ZnSe晶胞的基础上建立了2 × 2 × 2超级单体,研究了ZnSe:T晶体(T = Ti, V, Cr, Mn, Fe, Co, Ni)的自旋极化电子能谱参数。超级单体包含64个原子,其中一个Zn原子被一个跃迁三维元素t取代。本研究的第一阶段是计算理想材料中依赖于外部静水压力的电子能带ZnTSe参数。在第二阶段,考虑Zn空位,研究了压力对ZnTSe材料电子能谱参数的影响。使用Abinit程序进行计算。为了更好地描述元素T的强相关三维电子,使用了带有Hartree-Fock交换势的杂化交换相关泛函数PBE0,其中这些电子的自相互作用误差被去除。根据得到的态的自旋极化电子密度,确定了超级电池的磁矩。压力对电子能区参数有显著影响。因此,理想的ZnTiSe材料在零压力下是一种具有两个自旋值的金属,但在压力下它会变成半导体。具有点缺陷的同一材料,即在Zn原子位置上的空位,在零压力下表现出两种自旋方向的半导体性质。发现空位从根本上改变了电子能带的参数。超级单体的磁矩作为电子态自旋极化密度的积分值,也反映了这些变化。因此,在没有缺陷的ZnTiSe材料中,在压力为0、21和50 GPa时,超级单体的磁矩分别为1.92、2.0和2.0,而在有空位的相同材料中,超级单体的磁矩分别为0.39、0.02和0.36。理想的零压ZnVSe材料在两个自旋矩值下都是金属,但在存在阳离子空位的情况下,由于费米能级位于价带的上部,它的特征是赝隙。理想的ZnFeSe和ZnNiSe晶体具有相似的电子能量参数对两种自旋压力的依赖关系。然而,具有阳离子空位的相同材料的特征是费米能级沉浸在自旋上升的价带中。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
The Effect of Hydrostatic Pressure and Cationic Vacancy on the Electronic and Magnetic Properties of the ZnSe:T Crystals (T = Ti, V, Cr, Mn, Fe, Co, Ni)
The parameters of the spin-polarized electronic energy spectrum of ZnSe:T crystals (T = Ti, V, Cr, Mn, Fe, Co, Ni) are studied on the basis of a 2 × 2 × 2 supercell built on the basis of a ZnSe unit cell with a sphalerite structure. The supercell contains 64 atoms, with one Zn atom replaced by one transition 3d element T. The first stage of this study is to calculate in the ideal material ZnTSe parameters of electronic energy bands, dependent on the external hydrostatic pressure. At the second stage, the effect of pressure on the parameters of the electronic energy spectrum in the ZnTSe materials is investigated, taking into account the Zn vacancy. The calculations were performed using the Abinit program. For a better description of strongly correlated 3d electrons of the element T, a hybrid exchange-correlation functional PBE0 with an admixture of the Hartree-Fock exchange potential was used, in which the self-interaction error of these electrons is removed. Based on the obtained spin-polarized electron densities of states, the magnetic moments of the supercells were also determined. A significant effect of pressure on the parameters of electronic energy zones was revealed. So, the ideal ZnTiSe material at zero pressure is a metal for both spin values, but under pressure it becomes a semiconductor. The same material with a point defect, i.e. a vacancy at the site of the Zn atom, exhibits semiconductor properties for both spin orientations at zero pressure. It was found that vacancies radically change the parameters of electronic energy bands. The magnetic moments of the supercell, as integral values of the spin-polarized densities of electronic states, also reflect these changes. Thus, in ZnTiSe material without defects, the magnetic moments of the supercell are 1.92, 2.0 and 2.0, at pressures 0, 21 and 50 GPa, respectively, while in the same material with a vacancy, the corresponding values are 0.39, 0.02 and 0.36. The ideal ZnVSe material at zero pressure is also a metal for both values of the spin moment, but in the presence of a cationic vacancy it is characterized by a pseudogap because the Fermi level is localized in the upper part of the valence band. Ideal ZnFeSe and ZnNiSe crystals are characterized by similar dependences of the electronic energy parameters on the pressure, for both spins. However, the same materials with a cationic vacancy are characterized by the Fermi level immersed in the valence band for a spin up.
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