We report first-principles investigation on structural, electronic and magnetic properties of 3d transition metal element-doped rock-salt calcium selenide Ca1−xTM_xSe (TM = V, Cr and Mn) at concentrations x = 0.0625, 0.125 and 0.25. We performed the calculations in the framework of the density functional theory (DFT) using the full-potential linearized augmented plane waves plus local orbitals (FP-LAPW+lo) method within the Wu–Cohen generalized gradient approximation (WC-GGA) for the structural optimization and the Tran–Blaha modified Becke–Johnson (TBmBJ) potential for the electronic and the magnetic properties. The computed spin-polarized band structures and densities of states show that Ca1−xCr_xSe compounds at all studied concentrations are half-metallic ferromagnets with a complete spin polarization of 100% at Fermi-level while the Ca1−xV_xSe and Ca1−xMn_xSe are ferromagnetic semiconductors. The total magnetic moments for Ca1−xV_xSe, Ca1−xCr_xSe, and Ca1−xMn_xSe show the integer values of 3μB, 4μB, and 5μB, respectively, with a major contribution of transition metal elements (TM) in the total magnetization. Also, we reported the calculated exchange constants N0α and N0β and the band edge spin splitting of the valence (ΔEv) and conduction (ΔEc) bands. The ferromagnetism of these compounds is due to the super-exchange and the double-exchange mechanisms in addition to the strong p–d exchange interaction. Therefore, the predicted results indicate that the diluted Ca1−xTM_xSe (TM = V, Cr, Mn) compounds are suitable candidates for a possible application in the field of spintronic technology.

中文翻译：

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掺杂 3d（V、Cr 和 Mn）的 CaSe 的结构、电子和磁性能

我们报告了 3d 过渡金属元素掺杂岩盐硒化钙 Ca 的结构、电子和磁性的第一性原理研究1-XTM值_XSe (TM = V, Cr 和 Mn) 浓度X= 0.0625、0.125 和 0.25。我们在密度泛函理论 (DFT) 的框架内使用 Wu-Cohen 广义梯度近似 (WC-GGA) 中的全势线性增强平面波加局部轨道 (FP-LAPW+lo) 方法进行计算结构优化和 Tran-Blaha 改进的 Becke-Johnson (TBmBJ) 电势和磁性能。计算的自旋极化能带结构和状态密度表明 Ca1-X铬_X所有研究浓度的硒化合物都是半金属铁磁体，在费米能级具有 100% 的完全自旋极化，而钙1-X五_X硒和钙1-X锰_XSe是铁磁半导体。Ca的总磁矩1-X五_X硒、钙1-X铬_X硒和钙1-X锰_XSe 显示 3 的整数值μ乙, 4μ乙, 和 5μ乙，分别具有过渡金属元素（TM）在总磁化强度中的主要贡献。此外，我们报告了计算出的交换常数ñ0α和ñ0β和价的带边自旋分裂（Δ乙v) 和传导 (Δ乙C) 乐队。这些化合物的铁磁性是由于强交换和双交换机制。p–d交流互动。因此，预测结果表明稀释的 Ca1-XTM值_XSe (TM = V, Cr, Mn) 化合物是自旋电子技术领域可能应用的合适候选者。