交换关联势对PbS晶格常数和能带结构影响的第一性原理研究  

First principle study for effect of exchange correlation potential on lattice parameter and band structure of PbS

作　　者：邢怀中[1] 丁宗玲[1] 黄燕[2] 梁二军[1] 陈效双[2] 

机构地区：[1]东华大学应用物理系,上海201620 [2]中国科学院上海技术物理研究所,红外物理国家重点实验室,上海200083

出　　处：《中国科学院研究生院学报》2008年第2期167-171,共5页Journal of the Graduate School of the Chinese Academy of Sciences

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.

关 键 词：交换关联势 态密度 能带结构 PBS 

分 类 号：O471.5[理学—半导体物理]