Premium
Unusual Lone Pairs in Tellurium and Their Relevance for Superconductivity
Author(s) -
Deng Shuiquan,
Köhler Jürgen,
Simon Arndt
Publication year - 2006
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.200502673
Subject(s) - tellurium , lone pair , delocalized electron , superconductivity , ab initio , ab initio quantum chemistry methods , condensed matter physics , materials science , chemistry , computational chemistry , crystallography , physics , inorganic chemistry , molecule , organic chemistry
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).