Ji Jiaying, Gu Qijia, Khenata Rabah, Guo Fayang, Wang Yanfeng, Yang Tie, Tan Xingwen
School of Physical Science and Technology, Southwest University Chongqing 400715 China
Laboratoire de Physique Quantique de la Matiere et de Modelisation Mathematique, Université de Mascara Mascara 29000 Algeria.
RSC Adv. 2020 Nov 1;10(65):39731-39738. doi: 10.1039/d0ra07652j. eCollection 2020 Oct 27.
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.
近年来，由于其特殊的电子和磁性特性，赫斯勒材料引起了极大的科研兴趣。特别是对于等原子四元赫斯勒化合物，它们表现出非常高的成分灵活性和结构可调性。在这项工作中，我们通过第一性原理计算对赫斯勒化合物TiZnMnSi的结构构型和四方稳定性进行了系统研究。结果表明，具有铁磁态的A型结构具有最低的总能量，因此应该是基态构型。基于平衡晶格常数，计算了电子能带结构和磁矩。然后通过在不同四方应变下的总能量变化研究四方相变，力学和动力学性能的稳定性分析表明TiZnMnSi表现出强烈的四方相倾向。这些发现可以为相关实验提供参考数据，也为这类迷人的材料提供非常有用的理论参考。
