Microscopic Magnetic Origin of Rhombohedral Distortion in NiO  

作　　者：Guangmeng He Huimin Zhang Jinyang Ni Boyu Liu Changsong Xu Hongjun Xiang 何光萌;张慧敏;倪斤阳;刘博宇;徐长松;向红军(Key Laboratory of Computational Physical Sciences(Ministry of Education),Institute of Computational Physical Sciences,and Department of Physics,Fudan University,Shanghai 200433,China;Shanghai Qi Zhi Institute,Shanghai 200030,China)

机构地区：[1]Key Laboratory of Computational Physical Sciences(Ministry of Education),Institute of Computational Physical Sciences,and Department of Physics,Fudan University,Shanghai 200433,China [2]Shanghai Qi Zhi Institute,Shanghai 200030,China

出　　处：《Chinese Physics Letters》2022年第6期12-17,共6页中国物理快报（英文版）

基　　金：sup-ported by the National Natural Science Foundation of China(Grant Nos.11825403,12188101,and 11804138).

摘　　要：Numerous investigations have been conducted to explore the structural phase transition in antiferromagnetic 3d transition metal monoxides accompanied by appearance of magnetic phase transition. However, how the spins induce distortion in the high symmetric structure has not yet been fully understood. In this study, the monoxide Ni O is used as an example to investigate what lowers the structural symmetry. By comparing two different magnetic structures, our results reveal that the spin–lattice coupling is responsible for such a structural distortion. Then, a spin–lattice model, including the strain component, is constructed to simulate the transition procedure. Moreover, the results from the first-principles calculations are used to compare with our model results.Both first-principles calculations and model simulations clarify the structural phase transition caused by a unique magnetic arrangement.

关 键 词：MONOXIDE transition structural 

分 类 号：O469[理学—凝聚态物理]