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The Origin of the Distorted Close-Packed Elemental Structure of Indium
Ulrich Häussermann1, Sergei I Simak2, Rajeev Ahuja3
1Department of Inorganic Chemistry, Stockholm University, S-10691 Stockholm (Sweden), Fax: (+46) 8-152187.
Abstract:
Why does indium adopt a tetragonally distorted fcc structure, and not a fcc structure like its lighter homologue aluminum? This question has puzzled chemists and physicists for a long time, and has now been addressed by means of ab initio full-potential calculations in the framework of density functional theory. It was found that the different tendency of aluminum and indium to form s-p hybridized bands is responsible for the different ground-state structures (shown schematically).
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