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首页> 外文期刊>RSC Advances >Structural configuration and tetragonal phase stability in the equiatomic quaternary Heusler compound TiZnMnSi
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Structural configuration and tetragonal phase stability in the equiatomic quaternary Heusler compound TiZnMnSi

机译：结构配置和四方相位稳定性在赤脂季季度Heusler化合物Tiznmnsi

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摘要

Heusler materials have aroused great scientific research interest during recent years due to their special electronic and magnetic properties. Especially for the equiatomic quaternary Heusler compounds, they exhibit very high composition flexibility and structure tunability. In this work, we have carried out a systematic study on the structural configuration and tetragonal stability for the Heusler compound TiZnMnSi by first-principles calculations. Results reveal the type-A structure with ferromagnetic state possesses the lowest total energy and thus should be the ground state configuration. Based on the equilibrium lattice constant, the electronic band structures and magnetic moments have been computed. The tetragonal phase transformation is then investigated by using the total energy variation under different tetragonal strains, and the stability analysis of the mechanical and dynamic properties indicates that TiZnMnSi exhibits a strong tendency for the tetragonal phase. These findings could provide reference data for relative experiments as well as a very helpful theoretical reference for this fascinating class of materials.
机译：由于其特殊的电子和磁性，近年来，Heusler材料引起了巨大的科学研究兴趣。特别是对于赤脂季季度Heusler化合物，它们表现出非常高的组成柔性和结构可调性。在这项工作中，我们通过第一原理计算对Heusler化合物Tiznmnsi的结构配置和四方稳定性进行了系统研究。结果揭示了具有铁磁状态的类型结构具有最低总能量，因此应该是地面配置。基于平衡晶格常数，已经计算了电子频带结构和磁矩。然后通过使用不同四方菌株下的总能量变化来研究四边形相变，并且机械和动态性质的稳定性分析表明Tiznmnsi表现出四方相的强烈趋势。这些发现可以为相对实验提供参考数据，以及这种迷人的材料类的非常有用的理论参考。

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