ABSTRACT

The spin-polarized full-potential linearized augmented plane wave (FP-LAPW) method based on the density functional theory (DFT) and the exchange and correlation potential is treated with the generalized gradient approximation (GGA) and the Coulomb repulsion (GGA + U), as well as the modified Becke-Johnson approach (GGA-mBJ) are investigated on the structural, elastic, electronic and magnetic properties of CoZrMnZ (Z = P, As, Sb) quaternary Heusler alloys. From GGA-mBJ approximation, the spin-polarized electronic density of states calculations showed that CoZrMnZ (Z = P, As and Sb) compounds display a half-metallic behaviour, with the majority spin being metallic and minority spin being semiconducting, with large energy band gaps equal to 1.122, 0.671, and 1.148 eV, respectively. The calculated total magnetic moment is 1μB per formula unit for all compound, and follow the Slater-Pauling rule M_t = Z_t – 24, where Z_t is the total number of valence electrons. Under hydrostatic and tetragonal strain all compounds exhibit a robust half-metallicity. The calculated elastic constants and phonon dispersions showed that all compounds are mechanically and dynamically stable in Y-type (I) phase. Besides, the cohesive and formation energies calculations showed that the studied compounds can be realized experimentally. Consequently, these compounds could be promising candidates for spintronic applications.

抽象的

基于密度泛函理论（DFT）和交换和相关势的自旋极化全势线性化增强平面波（FP-LAPW）方法用广义梯度近似（GGA）和库仑斥力（GGA +  U）处理），以及改进的Becke-Johnson方法（GGA-mBJ），研究了CoZrMnZ（Z = P，As，Sb）四元Heusler合金的结构，弹性，电子和磁性。根据GGA-mBJ近似值，自旋极化态的电子密度计算表明，CoZrMnZ（Z = P，As和Sb）化合物显示出半金属的行为，其中大部分自旋为金属，少数自旋为半导体，具有大能量带隙分别等于1.122、0.671和1.148 eV。对于所有化合物，计算出的总磁矩为每个公式单位1μB，并遵循Slater-Pauling规则M _t  = Z _t – 24，其中Z _t是价电子的总数。在静水压和四方应变下，所有化合物均显示出稳健的半金属性。计算的弹性常数和声子色散表明，所有化合物在Y型（I）相中均具有机械和动态稳定性。此外，内聚能和形成能的计算表明所研究的化合物可以通过实验实现。因此，这些化合物可能是自旋电子学应用的有前途的候选物。