Investigations of Structural, Electronic and Magnetic Properties of MnSe under High Pressure

doi:10.3390/ma15031109

	Investigations of Structural, Electronic and Magnetic Properties of MnSe under High Pressure
	Zhao, Jing 1,2; Zhang, Hanxing 1,2; Niu, Caoping 1,2; Wang, Xianlong 1,2
刊名	MATERIALS
	2022-02-01
卷号	15
关键词	high pressure first-principles method phase transition spin crossover MnSe
DOI	10.3390/ma15031109
通讯作者	Wang, Xianlong(xlwang@theory.issp.ac.cn)
英文摘要	Properties of pressurized MnSe were investigated based on the first-principles methods using exchange-correlation functionals of the local density approximation (generalized gradient approximation) with and without the Hubbard U correction. Our results show that the Hubbard U (U = 4 eV) correction is necessary to correctly describe the phase transition behaviors of MnSe. We found that at the static condition, phase transitions from the low-temperature phase with a NiAs-type structure (P6(3)/mmc) to the P4/nmm phase at 50.5 GPa and further to the Pnma phase at 81 GPa are observed. However, if the transition starts from the room-temperature phase with a NaCl-type structure (Fm-3m), the transition-sequences and -pressures will be different, indicating that temperature can strongly affect the phase transition behaviors of MnSe. Furthermore, we found that pressure-induced negative charge transfer will promote spin crossover. The calculated superconducting properties of the Pnma phase indicate that it may be an unconventional superconductor.
资助项目	NSFC[U2030114] ; NSFC[TZ2016001] ; Chinese Academy of Sciences ; Hefei Advanced Computing Center
WOS关键词	LARGE-VOLUME COLLAPSE ; DENSITY-OF-STATES ; SPIN-CROSSOVER ; TRANSITION ; PSEUDOPOTENTIALS ; TEMPERATURE
WOS研究方向	Chemistry ; Materials Science ; Metallurgy & Metallurgical Engineering ; Physics
语种	英语
出版者	MDPI
WOS记录号	WOS:000754908400001
资助机构	NSFC ; Chinese Academy of Sciences ; Hefei Advanced Computing Center
内容类型	期刊论文
源URL	[http://ir.hfcas.ac.cn:8080/handle/334002/127615]
专题	中国科学院合肥物质科学研究院
通讯作者	Wang, Xianlong
作者单位	1.Chinese Acad Sci, HFIPS, Inst Solid State Phys, Key Lab Mat Phys, Hefei 230031, Peoples R China 2.Univ Sci & Technol China, Grad Sch, Sci Isl Branch, Hefei 230026, Peoples R China
推荐引用方式 GB/T 7714	Zhao, Jing,Zhang, Hanxing,Niu, Caoping,et al. Investigations of Structural, Electronic and Magnetic Properties of MnSe under High Pressure[J]. MATERIALS,2022,15.
APA	Zhao, Jing,Zhang, Hanxing,Niu, Caoping,&Wang, Xianlong.(2022).Investigations of Structural, Electronic and Magnetic Properties of MnSe under High Pressure.MATERIALS,15.
MLA	Zhao, Jing,et al."Investigations of Structural, Electronic and Magnetic Properties of MnSe under High Pressure".MATERIALS 15(2022).