Ab initio determination of the valence electron distribution in the average structure of the incommensurately modulated calaverite AuTe2
2001 ◽
Vol 57
(5)
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pp. 633-637
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Keyword(s):
The valence-electron density distribution of the average structure of incommensurately modulated calaverite, AuTe2, has been computed using density-functional theory. High-density regions, centered around the Au and Te atoms, are not spheric, but present charge concentrations along the Au—Te and Te—Te bonds. The electronic band structure and its corresponding density of states reveal the presence of three electronic band groups, constituted mainly by Te 5s, Au 5d and hybrids of Te 6p + Au 6s + Au 5d orbitals. The electrons belonging to the last block are responsible for the chemical bonds.
2009 ◽
Vol 23
(32)
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pp. 5929-5934
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2014 ◽
Vol 70
(a1)
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pp. C1806-C1806
2012 ◽
Vol 488-489
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pp. 129-132
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2019 ◽
Vol 33
(07)
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pp. 1950045
2008 ◽
Vol 21
(1)
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pp. 015502
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