This study was to investigate theoretically the d°-d Half Heusler compound CrSbSr. We have adopted the first-principles full potential linearized augmented plane waves (FP-LAPW) method within GGA and mBJ-GGA potential. The calculated values of formation energy and elastic constants for the d∘-d HH CrSbSr compound support the thermodynamic and mechanical stability. To the best of our knowledge, there are no available data to compare our results. The calculated lattice parameter and magnetic moments are in good agreement with the available works for VSbSr compound. The electronic structure within the GGA scheme indicates that the d∘-d HH CrSbSr compound exhibits a spin gapless semiconductor behavior. This behavior was improved by using the mBJ-GGA potential, thus this compound can be a potential candidate for spintronic applications. We believe that our predictive results can be useful for future studies.

中文翻译：

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d∘-d Half-Heusler CrSbSr 中的自旋无间隙半导体行为：自旋电子应用的潜在候选者

本研究旨在从理论上研究 d°-d Half Heusler 化合物 CrSbSr。我们在 GGA 和 mBJ-GGA 势内采用了第一性原理全势线性化增强平面波 (FP-LAPW) 方法。d 的地层能和弹性常数的计算值∘-d HH CrSbSr 化合物支持热力学和机械稳定性。据我们所知，没有可用的数据来比较我们的结果。计算的晶格参数和磁矩与 VSbSr 化合物的可用工作非常吻合。GGA 方案中的电子结构表明 d∘-d HH CrSbSr 化合物表现出自旋无间隙半导体行为。通过使用 mBJ-GGA 电位改善了这种行为，因此这种化合物可以成为自旋电子应用的潜在候选者。我们相信我们的预测结果可能对未来的研究有用。