By using the density functional theory (DFT), we explored ferromagnetic and electronic transport aspects of CaM2S4 (M = Ti, Cr) spinels. For both spinels, we used PBEsol generalized gradient approximation (GGA) to investigate structural parameters and noted that studied spinels are good compared with the existing parameters. A novel exchange correlation potential, modified Becke and Johnson (mBJ), was utilized for the investigation of electronic, magnetic and transport aspects because we assure our predicting results of electronic bandgap to be consistent to the experiments. The energy difference between ferromagnetic and nonmagnetic states is calculated to check the structural stability of ferromagnetic state. Further, the calculations of band structures and density of state have been explored to check ferromagnetic nature of semiconductor spinels that was further confirmed on the basis of exchange splitting energy and magnetic parameters. In addition, exchange constants ([Formula: see text] and [Formula: see text]) and crystal field energy [Formula: see text] along with magnetic moments were also calculated. Our calculated results of magnetic parameters indicate that these spinels are considered as suitable candidate for spintronic applications. Furthermore, to check the reliability of these spinels in energy storage systems, the electronic transport aspects were calculated in detail.

中文翻译：

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CaM2S4 (M = Ti, Cr) 尖晶石的铁磁性和电子输运方面的理论分析，用于自旋电子和储能系统的应用

通过使用密度泛函理论 (DFT)，我们探索了 CaM 的铁磁和电子传输方面2小号4(M = Ti, Cr) 尖晶石。对于这两种尖晶石，我们使用 PBEsol 广义梯度近似 (GGA) 来研究结构参数，并指出研究的尖晶石与现有参数相比是好的。一种新颖的交换相关势，改进的 Becke 和 Johnson (mBJ)，被用于研究电子、磁性和传输方面，因为我们确保我们对电子带隙的预测结果与实验一致。计算铁磁态和非磁态之间的能量差以检查铁磁态的结构稳定性。此外，已经探索了能带结构和状态密度的计算，以检查半导体尖晶石的铁磁性质，这在交换分裂能和磁参数的基础上得到了进一步证实。此外，还计算了交换常数（[公式：见正文]和[公式：见正文]）和晶体场能量[公式：见正文]以及磁矩。我们对磁性参数的计算结果表明，这些尖晶石被认为是自旋电子应用的合适候选者。此外，为了检查这些尖晶石在储能系统中的可靠性，详细计算了电子传输方面。