【摘要】 基于第一性原理平面波赝势方法,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,分别计算了闪锌矿(ZnS)结构、面心(NaCl)结构和体心(CsCl)结构PbS的总能,给出了体系平衡时的晶格常数.讨论了不同交换关联势(DECP)对能带结构、态密度(DOS)、分态密度及带隙的影响.3种结构PbS能量的计算结果表明,面心结构PbS较体心结构及闪锌矿结构更稳定.更多还原

【Abstract】 Based on the pseudopotential linearized plane-wave method of first principle,the calculations of the total energy and the equilibrium lattice constant for the PbS (InS,NaCl and CsCl) compound have been performed within different exchange correlation potentials (DECP) on both the generalized gradient approximation (GGA) and the local density approximation (LDA). The effects of DECP on the band structure,the density of states (DOS),the partial density of states and the band gap are discussed. The energy calculation shows that the NaCl structure is found to be the most stable one than that of CsCl structure and ZnS structure.更多还原