Unusual lone pairs in tellurium and their relevance for superconductivity

被引：24
|
作者：
Deng, SQ [1 ]
Köhler, J [1 ]
Simon, A [1 ]
机构：
[1] Max Planck Inst Festkorperforsch, D-70569 Stuttgart, Germany
来源：
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION | 2006年 / 45卷 / 04期
关键词：
ab initio calculations; ELF (electron localization function); high-pressure chemistry; superconductivity; tellurium;
D O I：
10.1002/anie.200502673
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
When pairs break up: Ab initio calculations are used to quantitatively characterize the stability and shape of an unusual type of lone pair in tellurium. By comparing the calculated band structures for tellurium under ambient and high pressure, it is shown that the flat/steep-band condition necessary for superconductivity is created for the high-pressure modification Te-II through the delocalization and breakdown of the lone pairs (see scheme). (Figure Presented). © 2006 Wiley-VCH Verlag GmbH & Co. KGaA.
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页码：599 / 602
页数：4
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