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Firstprinciplestudyforeffectofexchangecorrelation potentialonlatticeparameterandbandstructureofPbS

  • XINGHuai Zhong ,
  • DINGZong Ling ,
  • HUANG Yan ,
  • LIANG Er Jun ,
  • CHEN Xiao Shuang
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  • 1DepartmentofAppliedPhysics,DonghuaUniversity,Shanghai201620,China

    2NationalLab.ofInfraredPhysics,ShanghaiInstituteforTechnicalPhysics,ChineseAcademyofSciences,Shanghai200083,China

Received date: 1900-01-01

  Revised date: 1900-01-01

  Online published: 2008-03-15

Abstract

Basedonthefullpotentiallinearizedplanewavemethodoffirstprinciple,thecalculationsofthetotal energyandtheequilibriumlatticeconstantforthebodycenteredcubic(bcc)PbScompoundhavebeenperformed withindifferentexchangecorrelationpotentials(DECP)onboththegeneralizedgradientapproximation(GGA)and thelocaldensityapproximation(LDA).TheeffectofDECPonthebandstructure,thedensityofstates,thepartial densityofstatesandthebandgaparediscussed,respectively.Theenergycalculationshowsthatthefacecentered cubicstructureisfoundtobethemorestableonethanthatofthebccstructure.Inaddition,bandstructure calculationsinthebccstructureshowabandgapexistence,whichagreeswellwithexperimentalresultsofotherPb chalcogenidecompound(PbTe).TheaboveresultofPbS(bcc)ishelpfultotheexperimentalstudyinthefuture.

Cite this article

XINGHuai Zhong , DINGZong Ling , HUANG Yan , LIANG Er Jun , CHEN Xiao Shuang . Firstprinciplestudyforeffectofexchangecorrelation potentialonlatticeparameterandbandstructureofPbS[J]. Journal of University of Chinese Academy of Sciences, 2008 , 25(2) : 167 -171 . DOI: 10.7523/j.issn.2095-6134.2008.2.004

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