Investigations of High-Pressure Properties of MnF2 Based on the First-Principles Method

doi:10.1021/acs.jpcc.1c06568

	Investigations of High-Pressure Properties of MnF2 Based on the First-Principles Method
	Zhao, Jing 1,2; Zhang, Hanxing 1,2; Niu, Caoping 1,2; Zhang, Jie 1,2; Zeng, Zhi 1,2; Wang, Xianlong 1,2
刊名	JOURNAL OF PHYSICAL CHEMISTRY C
	2021-10-07
卷号	125
ISSN号	1932-7447
DOI	10.1021/acs.jpcc.1c06568
通讯作者	Wang, Xianlong(xlwang@theory.issp.ac.cn)
英文摘要	The structural, electronic, and magnetic properties of MnF2 under high pressure and high temperature are investigated based on the first-principles methods combined with the quasiharmonic approximation and structure-search method. The obtained results using different exchange-correlation functionals lead to a band gap between 7.3 and 10 eV for rutile-type MnF2. The band gap of rutile-type MnF2 varies very slightly with pressure, giving rise to comparable pressure coefficients with the reported materials with the smallest pressure coefficient, such as diamond and SiC. At room temperature, the phase-transition sequence of rutile-type (P4(2)/mnm) -> SrI2-type (Pbca) -> cotunnite-type (Pnma) can be found, and temperature will strongly affect phase-transition behaviors, which may result in the reported experimental discrepancies about high-pressure phases.
资助项目	NSFC[U2030114] ; Science Challenge Project[TZ2016001]
WOS关键词	TOTAL-ENERGY CALCULATIONS ; AB-INITIO ; RUTILE-TYPE ; CRYSTAL-STRUCTURES ; PHASE-TRANSITIONS ; SEMICONDUCTORS ; BAND ; GAP ; ANTIFERROMAGNETISM ; POLYMORPHISM
WOS研究方向	Chemistry ; Science & Technology - Other Topics ; Materials Science
语种	英语
出版者	AMER CHEMICAL SOC
WOS记录号	WOS:000707043000042
资助机构	NSFC ; Science Challenge Project
内容类型	期刊论文
源URL	[http://ir.hfcas.ac.cn:8080/handle/334002/125607]
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, Inst Solid State Phys, Key Lab Mat Phys, HFIPS, Hefei 230031, Peoples R China 2.Univ Sci & Technol China, Hefei 230026, Peoples R China
推荐引用方式 GB/T 7714	Zhao, Jing,Zhang, Hanxing,Niu, Caoping,et al. Investigations of High-Pressure Properties of MnF2 Based on the First-Principles Method[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2021,125.
APA	Zhao, Jing,Zhang, Hanxing,Niu, Caoping,Zhang, Jie,Zeng, Zhi,&Wang, Xianlong.(2021).Investigations of High-Pressure Properties of MnF2 Based on the First-Principles Method.JOURNAL OF PHYSICAL CHEMISTRY C,125.
MLA	Zhao, Jing,et al."Investigations of High-Pressure Properties of MnF2 Based on the First-Principles Method".JOURNAL OF PHYSICAL CHEMISTRY C 125(2021).