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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
2015
Source PublicationCHINESE PHYSICS LETTERS
ISSN0256-307X
EISSN1741-3540
Volume32Issue:1Pages:16101
Corresponding Author李延春 ; 刘景
SubtypeArticle
AbstractHigh-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.
Subject AreaPhysics
DOI10.1088/0256-307X/32/1/016101
Indexed BySCI ; ADS ; CA
Language英语
WOS Research AreaPhysics, Multidisciplinary
WOS SubjectPhysics
WOS IDWOS:000348022800025
ADS Bibcode2015ChPhL..32a6101L
ADS URLhttps://ui.adsabs.harvard.edu/abs/2015ChPhL..32a6101L
ADS CITATIONShttps://ui.adsabs.harvard.edu/abs/2015ChPhL..32a6101L/citations
Citation statistics
Cited Times:3 [ADS]
Document Type期刊论文
Identifierhttp://ir.ihep.ac.cn/handle/311005/228195
Collection中国科学院高能物理研究所
Recommended Citation
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.
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