The electronic structure and magnetic properties of diluted Ca[Formula: see text]TMxS (TM[Formula: see text][Formula: see text][Formula: see text]V, Cr and Co) in the rocksalt structure at concentrations [Formula: see text], 0.125 and 0.25 were studied using the full-potential linearized augmented plane wave approximation of the density functional theory with the Wu-Cohen generalized gradient approximation (WC-GGA) and the Tran–Blaha-modified Becke–Johnson (TB-mBJ) potential. Features such as lattice constant, bulk modulus, spin-polarized band structures, total and local densities of states and magnetic properties have been computed. The electronic structure show that Ca[Formula: see text](V, Cr)xS at all the studied concentrations and the diluted Ca[Formula: see text]CoxS with [Formula: see text] compounds are half-metallic ferromagnets with spin polarization of 100%. The calculated total magnetic moments for Ca[Formula: see text]VxS and Ca[Formula: see text]CoxS show the same integer value of 3[Formula: see text][Formula: see text] per formula unit and Ca[Formula: see text]CrxS exhibit a total magnetic moment of 4[Formula: see text][Formula: see text], which confirm the half-metallic behavior of these compounds. We also calculated the values of the band edge spin splitting of the valence and conduction bands and the exchange constants. We have found that the ferromagnetic state is stable by the p-d exchange associated with the double-exchange mechanism. The diluted Ca[Formula: see text](V,Cr,Co)xS are found to be new promising candidates for spintronic applications.

中文翻译：

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掺杂硫化钙 Ca1−xTMxS (TM = V, Cr 和 Co) 的电子结构和铁磁性能

稀Ca的电子结构和磁性[公式：见正文]TMXS（TM[公式：见文][公式：见文][公式：见文]V、Cr和Co）在岩盐结构中的浓度[公式：见文]，0.125和0.25使用全电位研究使用 Wu-Cohen 广义梯度近似 (WC-GGA) 和 Tran-Blaha-modified Becke-Johnson (TB-mBJ) 势的密度泛函理论的线性化增强平面波近似。已经计算了诸如晶格常数、体积模量、自旋极化能带结构、状态的总和局部密度以及磁性等特征。电子结构表明Ca[公式：见正文](V, Cr)XS 在所有研究浓度和稀释的 Ca[公式：见正文]CoXS 与 [公式：见正文] 化合物是自旋极化为 100% 的半金属铁磁体。Ca[公式：见正文]V的计算总磁矩XS和Ca[公式：见正文]CoXS 显示相同的整数值 3[公式：见正文][公式：见正文] 每个公式单位和 Ca[公式：见正文]CrXS 的总磁矩为 4[公式：见正文][公式：见正文]，这证实了这些化合物的半金属行为。我们还计算了价带和导带的带边自旋分裂值和交换常数。我们发现通过与双交换机制相关的 pd 交换，铁磁状态是稳定的。稀释后的Ca[公式：见正文](V,Cr,Co)XS 被发现是自旋电子应用的新的有希望的候选者。