金属铅电子结构和声子谱的第一性原理计算  

First-principles calculation for the electron structure and phonon spectrum of lead

作　　者：周杰[1] 黄整[2] 陈波[1] 宋建明[1] 梁方艳[2] 强伟荣[2] 麻焕锋[2] 王龙[2] 

机构地区：[1]中国工程物理研究院核物理与化学研究所,绵阳621900 [2]西南交通大学物理科学与技术学院,成都610031

出　　处：《原子与分子物理学报》2010年第3期600-604,共5页Journal of Atomic and Molecular Physics

基　　金：中国工程物理研究院科学技术基金(20040863)

摘　　要：采用LDA的平面波赝势和密度泛函微扰理论(DFPT)方法计算了铅的晶体结构,电子能带,声子能量,并与实验数据进行了详细的比对.通过对电子结构的分析,发现铅没有宏观磁矩表现,电子能带在费米面处存在相交,说明铅具有强的金属性.发现在高对称q点附近,声子结构的计算与实验数据符合很好,而在对称性较低的X点附近,计算结果偏大于实验数据,导致了声子态密度计算结果"频移"现象的发生.结果表明,采用LDA的平面波赝势方法和DFPT方法计算铅的电子结构和声子能量切实可行,计算结果可靠.By using the plane wave pseudo-potential based on local density approximation （LDA） and density functional perturbation theory （DFPT） methods, the crystal structure, electron energy bands and phonon energy of lead are calculated. The results are compared with the experimental data in detail. It is shown that lead has no macro magnetic moment. The electron energy bands intersect with Fermi- Face, suggesting that lead has a quality of strong metal. The calculated and experimental results of pho- non structure fit well in the vicinity of the high symmetry point, while in that of low symmetry point X, the calculated results are higher than the experimental data, which results in the frequency shifts in the phonon density of states. The results reveal that it is viable to calculate the electron structure and phonon energy of lead using LDA and DFPT methods, and the calculated results are credihle.

关 键 词：密度泛函 THZ 声子谱 电子结构 

分 类 号：O481.1[理学—固体物理] O481.2[理学—物理]