论文标题
在Ti掺杂CAS中的结构，电子特性和半金属铁磁的理论研究
Theoretical Investigation of Structural, Electronic Properties and Half-Metallic Ferromagnetism in Ti doped CaS
论文作者
论文摘要
在这篇研究论文中，我们研究了钛原子在CAS的岩石盐结构中取代钙的结构，电子和磁特征，以探索新的稀释磁性半导体化合物。使用基于自旋极化密度函数理论的全部电势线性增强平面波（FP-LAPW）方法进行计算，该方法在WIEN2K代码中实现。广义梯度近似和Tran-Balaha修改了Becke-Johnson的交换潜力。 Ti掺杂CAS在铁磁状态下的稳定性是由优化结构和缺陷形成能释放的总能量提供的。海森堡的经典模型用于估计这些化合物的质地温度。发现在低浓度下实现了室温铁磁性。研究的材料表现出半金属铁磁的举止。半金属间隙（GHM）是用于旋转的应用要考虑的非常重要的因素。杂质的插入显着降低了GHM的值，这是由于3D Ti状态在少数族裔自旋的间隙中扩大。此外，为了评估交换过程的影响，可以预测PD交换分裂和交换常数。
In this research paper, we investigated the structural, electronic, and magnetic features of titanium atom substituting calciumatom in rock salt structure of CaS to explore the new dilute magnetic semiconductor compounds. The calculations are carried out using the full potential linearized augmented plane wave (FP-LAPW) method based on spin-polarized density functional theory, implemented in WIEN2k code. The generalized gradient approximation and Tran-Balaha modified Becke-Johnson exchange potential. The stability of Ti doped CaS in ferromagnetic state is provided by the total energy released from the optimized structures and defect formation energies. The classical model of Heisenberg is employed to estimate Curie temperature of these compounds. It is found that the room temperature ferromagnetism is achieved at low concentrations. The studied materials exhibit half metallic ferromagnetic demeanor. The half metallic gaps (GHM) are the extremely significant factors to consider for spintronic applications. The insertion of impurity significantly decreased the value of GHM due the broadening of 3d Ti states in the gap of the minority spin. Furthermore, to evaluate the effects of the exchange splitting process, the pd exchange splitting and the exchange constants are predicted.
