摘要
基于第一性原理总能量平面波全势方法,采用广义梯度近似(GGA)和局域密度近似(LDA)等不同的交换关联势,计算了体心结构PbS的总能,并给出了体系平衡时的晶格常数.讨论了不同交换关联势对能带结构、态密度、分态密度及能隙的影响.与面心结构PbS结果对比,能量的计算结果表明,面心结构PbS较体心结构更稳定.另外,体心结构PbS的能带计算结果表明存在能隙,这与同族铅盐化合物中存在能隙的实验结论一致.上述PbS的计算结果有助于实验研究.
Based on the full potential linearized plane wave method of first principle,the calculations of the total energy and the equilibrium lattice constant for the body-centered cubic（bcc）PbS compound have been performed within different exchange-correlation potentials（DECP）on both the generalized gradient approximation（GGA）and the local density approximation（LDA）.The effect of DECP on the band structure,the density of states,the partial density of states and the band gap are discussed,respectively.The energy calculation shows that the face-centered cubic structure is found to be the more stable one than that of the bcc structure.In addition,band structure calculations in the bcc structure show a band-gap existence,which agrees well with experimental results of other Pb chalcogenide compound（PbTe）.The above result of PbS（bcc）is helpful to the experimental study in the future.
出处
《中国科学院研究生院学报》
CAS
CSCD
2008年第2期167-171,共5页
Journal of the Graduate School of the Chinese Academy of Sciences
关键词
交换关联势
态密度
能带结构
PBS
exchange correlation potential,density of state,band structure,PbS
