The first-principles computations of density functional theory are employed to characterize the structural properties, electronic structures, and ferromagnetism induced by Cr impurities in Ca_1-xCr_xO compounds at concentrations x = 0. 25, 0.5, and 0.75. The dynamic stability is performed by the phonon spectra calculations. The structural parameters are computed by using Wu-Cohen generalized gradient approximation, while the electronic and magnetic properties are determined by the accurate Tran–Blaha-modified Becke–Johnson exchange potential. The crystal field, direct and indirect exchange splittings were investigated to determine the origin and stability of ferromagnetic state configuration. The Ca_1-xCr_xO systems have right half-metallicities, which are verified by the spin polarization of 100% and the integer values of total magnetic moments. The Ca_0.75Cr_0.25O, Ca_0.5Cr_0.5O, and Ca_0.25Cr_0.75O are half-metallic ferromagnetic with flip-gaps of 1.495, 0.888, and 0.218 eV, respectively. Therefore, the Ca_1-xCr_xO materials are suitable candidates for possible applications of spin-injection in future semiconductors spintronics.

密度泛函理论的第一性原理计算用于表征浓度为Ca _1-x Cr _x O的化合物中Cr杂质引起的结构性能，电子结构和铁磁性X= 0. 25、0.5和0.75。动态稳定性通过声子光谱计算来执行。通过使用Wu-Cohen广义梯度近似来计算结构参数，而通过精确的Tran-Blaha修饰的Becke-Johnson交换势来确定电子和磁性。研究了晶体场，直接和间接交换分裂，以确定铁磁态构型的起源和稳定性。Ca _1-x Cr _x O系统具有正确的半金属性，这已通过100％的自旋极化和总磁矩的整数值验证。Ca _0.75 Cr _0.25 O，Ca _0.5 Cr _0.5 O和Ca _0.25Cr _0.75 O是半金属铁磁，翻转间隙分别为1.495、0.888和0.218 eV。因此，Ca _1-x Cr _x O材料是自旋注入在未来半导体自旋电子学中可能应用的合适候选材料。