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 NiO 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.

Guangmeng He;Huimin Zhang;Jinyang Ni;Boyu Liu;Changsong Xu;Hongjun Xiang

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

中国物理快报（英文版）

[1]Guangmeng He;Huimin Zhang;Jinyang Ni;Boyu Liu;Changsong Xu;Hongjun Xiang-.Microscopic Magnetic Origin of Rhombohedral Distortion in NiO)[J].中国物理快报（英文版）,2022(06):48-53

Rhombohedral,monoxides

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