The structural, mechanical, electronic, magnetic, and half-metallic properties of quaternary Heusler compound CoCrScSn are studied using the GGA and GGA + U method based on first-principles calculations. It is found that Type-I structure of CoCrScSn compound is the most stable, and its ground state is ferromagnetic. At the equilibrium lattice constant, the electronic structures obtained by GGA and GGA + U methods indicate that CoCrScSn compound have typical half-metal character. The results of elastic constants and half-metallic robustness show that the mechanical stability and half-metallicity of CoCrScSn can be well-maintained in the range of 6.2–6.9 Å under GGA and 5.7–6.4 Å under GGA + U, respectively. When CoCrScSn compound exhibits half-metallic properties, the total magnetic moment per molecular unit is 4.0 μ_B, which is in good agreement with the Slater-Pauling rule, and Cr atoms are the main source of molecular magnetic moment. All the aforementioned results indicate that quaternary Heusler compound CoCrScSn would be an ideal candidate in spintronics.

基于第一性原理计算，使用GGA和GGA + U方法研究了四元Heusler化合物CoCrScSn的结构，机械，电子，磁性和半金属性质。发现CoCrScSn化合物的I型结构最稳定，基态为铁磁性。在平衡晶格常数下，通过GGA和GGA + U方法获得的电子结构表明CoCrScSn化合物具有典型的半金属特性。弹性常数和半金属鲁棒性的结果表明，在GGA下CoCrScSn的机械稳定性和半金属性可以分别保持在6.2–6.9Å和在GGA + U下的5.7–6.4Å。当CoCrScSn化合物表现出半金属特性，每分子单元的总磁矩为4.0μ_乙，这与Slater-Pauling规则非常吻合，并且Cr原子是分子磁矩的主要来源。所有上述结果表明，四元Heusler化合物CoCrScSn将是自旋电子学中的理想候选物。