High-Pressure Phase Transitions of PbTe Using the First-Principles Calculations

	High-Pressure Phase Transitions of PbTe Using the First-Principles Calculations
	Li YC(李延春); Lin CL(林传龙); Li XD(李晓东); Liu J(刘景); Li, YC; Li, G; Lin, CL; Li, XD; Liu, J
刊名	CHINESE PHYSICS LETTERS
	2015
卷号	32 期号:1 页码:16101
通讯作者	李延春 ; 刘景
英文摘要	High-pressure structural phase transitions in PbTe are investigated by means of the first principles total energy calculations within the generalized gradient approximation (GGA) and local density approximation (LDA) by using the density functional theory. First principle calculation shows that PbTe is stable with the NaCl-type (B1) structure under ambient conditions and transforms to the CsCl-type (B2) structure under high pressure via an intermediate phase. Two candidate structures of the intermediate phase, namely Pnma and Cmcm, are chosen for total energy calculations and discussed. It indicates that the intermediate phase adopts the Pnma structure rather than the Cmcm structure, and lattice parameters of the Pnma phase calculated by using GGA and LDA are in consistent with experimental results.
学科主题	Physics
类目[WOS]	Physics, Multidisciplinary
收录类别	SCI ; CA
WOS记录号	WOS:000348022800025
公开日期	2016-05-03
内容类型	期刊论文
源URL	[http://ir.ihep.ac.cn/handle/311005/228195]
专题	中国科学院高能物理研究所
推荐引用方式 GB/T 7714	Li YC,Lin CL,Li XD,et al. High-Pressure Phase Transitions of PbTe Using the First-Principles Calculations[J]. CHINESE PHYSICS LETTERS,2015,32(1):16101.
APA	李延春.,林传龙.,李晓东.,刘景.,Li, YC.,...&Liu, J.(2015).High-Pressure Phase Transitions of PbTe Using the First-Principles Calculations.CHINESE PHYSICS LETTERS,32(1),16101.
MLA	李延春,et al."High-Pressure Phase Transitions of PbTe Using the First-Principles Calculations".CHINESE PHYSICS LETTERS 32.1(2015):16101.