第一性原理方法研究CrTe电子结构性质

使用基于局域密度近似的密度泛函方法，对闪锌矿结构和纤锌矿结构的CrTe进行模拟计算，通过对它们的磁学性质、态密度、能带结构以及部分电荷密度分析发现：这两种结构的CrTe都是半金属铁磁体，原胞的总磁矩分别为4μB和8μB．它们的半金属带隙为0．73eV和0．84eV。除此之外，还发现，半金属性质主要来源是Cr3d电子自旋交换劈裂和它与Te5p电子的强杂化。

First-Principles Investigation of Electronic Structure of CrTe

Theoretic investigation of the electronic structure on zinc blende and wurtzite structures of CrTe was done by a method of density function within the local density approximation. A detailed analysis of the investigated prop erties is supported by the calculation of the magnetic properties, band structure, density of states, and specific charge densities. Results show that CrTe are half metal ferromagnetic in zinc-blende and wurtzite structures with magnetic moment of 4 μB/f. u. and 8μB/f. u. respectively . Their half-metallic gap reach 0.73 eV and 0.84 eV at the equilibrium volume. Morever, it＇s found that the half-metallic behavior originates from the spin-exchange splitting of the d electrons and the strong interaction of the p electrons with the d electrons.