【摘要】 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。更多还原

【Abstract】 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 properties 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 8 μB/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.更多还原