Electronic structure of fluorides: general trends for ground and excited state properties

被引:25
作者
Cadelano, E. [1 ]
Cappellini, G.
机构
[1] Univ Cagliari, Dept Phys, I-09042 Cagliari, Italy
关键词
TOTAL-ENERGY CALCULATIONS; AUGMENTED-WAVE METHOD; AB-INITIO; CRYSTAL-STRUCTURE; BASIS-SET; PRESSURE; CAF2; CDF2; BAF2; PBF2;
D O I
10.1140/epjb/e2011-10382-1
中图分类号
O469 [凝聚态物理学];
学科分类号
070205 ;
摘要
The electronic structure of fluorite crystals are studied by means of density functional theory within the local density approximation for the exchange correlation energy. The ground-state electronic properties, which have been calculated for the cubic structures CaF2, SrF2, BaF2, CdF2, HgF2, beta-PbF2, using a plane waves expansion of the wave functions, show good comparison with existing experimental data and previous theoretical results. The electronic density of states at the gap region for all the compounds and their energy-band structure have been calculated and compared with the existing data in the literature. General trends for the ground-state parameters, the electronic energy-bands and transition energies for all the fluorides considered are given and discussed in details. Moreover, for the first time results for HgF2 have been presented.
引用
收藏
页码:115 / 120
页数:6
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