The structural, electronic, elastic and magnetic properties of CoCrScIn were investigated using first principle calculations with applying the full-potential linearized augmented plane waves (FP-LAPW) method, based totally on the density functional theory (DFT). After evaluating the results, the calculated structural parameters reveal that CoCrScIn compound is stable in its ferrimagnetic configuration of the type-III structure. The mechanical properties show its brittle and stiffer behavior. The formation energy value showed that CoCrScIn can be experimentally synthesized. Additionally, the obtained band structures and density of states (DOS) reflect the half-metallic behavior of CoCrScIn, with an indirect bandgap of 0.43eV. The total magnetic moment of 3μB and half-metallic ferrimagnetic state are maintained in the range 5.73–6,79 Å. The magnetic moment especially issues from the Cr-d and Co-d spin-polarizations. Furthermore, the calculations of Curie temperature reveal that CoCrScIn has high magnetic transition temperature of 836.7K.

中文翻译：

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新型四元 Heusler 合金 CoCrScIn 的亚铁磁半金属性：FP-LAPW 方法

使用完全基于密度泛函理论 (DFT) 的全势线性增强平面波 (FP-LAPW) 方法，使用第一原理计算研究了 CoCrScIn 的结构、电子、弹性和磁性。评估结果后，计算的结构参数表明，CoCrScIn 化合物在其 III 型结构的亚铁磁构型中是稳定的。机械性能显示其脆性和更硬的行为。形成能值表明CoCrScIn可以实验合成。此外，获得的能带结构和态密度 (DOS) 反映了 CoCrScIn 的半金属行为，间接带隙为 0.43eV。总磁矩 3μ乙和半金属亚铁磁状态保持在 5.73-6,79 Å 范围内。磁矩特别是来自 Cr-d和合作d自旋极化。此外，居里温度的计算表明，CoCrScIn 具有 836.7 的高磁转变温度K。