Calculations of electric field gradients in solids: How theory can complement experiment

被引:66
作者
Blaha, P [1 ]
Schwarz, K [1 ]
Faber, W [1 ]
Luitz, J [1 ]
机构
[1] Tech Univ Vienna, Inst Phys & Theoret Chem, A-1060 Vienna, Austria
来源
HYPERFINE INTERACTIONS | 2000年 / 126卷 / 1-4期
关键词
D O I
10.1023/A:1012614510955
中图分类号
O64 [物理化学(理论化学)、化学物理学]; O56 [分子物理学、原子物理学];
学科分类号
070203 ; 070304 ; 081704 ; 1406 ;
摘要
Increasing computer power and the development of user-friendly, yet highly sophisticated bandstructure programs have made it possible that theoretical EFG calculations can nowadays be performed for fairly complex materials science problems. We show that a combination of these theoretical calculations with experimentally obtained quadrupole splittings can lead to new insight into various interesting problems. This is illustrated for the determination of nuclear quadrupole moments, investigations of samples containing impurities or other imperfections and for Na-2[Fe(CN)(5)NO], a promising material for holographic storage applications.
引用
收藏
页码:389 / 395
页数:7
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