The Origin of the Distorted Close-Packed Elemental Structure of Indium

Ulrich Häussermann; Sergei I Simak; Rajeev Ahuja; Börje Johansson; Sven Lidin

doi:10.1002/(SICI)1521-3773(19990712)38:13/14<2017::AID-ANIE2017>3.0.CO;2-O

The Origin of the Distorted Close-Packed Elemental Structure of Indium

Angew Chem Int Ed Engl. 1999 Jul 12;38(13-14):2017-2020. doi: 10.1002/(SICI)1521-3773(19990712)38:13/14<2017::AID-ANIE2017>3.0.CO;2-O.

Authors

Ulrich Häussermann¹, Sergei I Simak², Rajeev Ahuja³, Börje Johansson³, Sven Lidin¹

Affiliations

¹ Department of Inorganic Chemistry, Stockholm University, S-10691 Stockholm (Sweden), Fax: (+46) 8-152187.
² Department of Applied Physics, Chalmers University of Technology and Göteborg University, S-41296 Gothenburg (Sweden).
³ Condensed Matter Theory Group, Physics Department, Uppsala University, S-75121 Uppsala (Sweden).

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).

Keywords: Ab initio calculations; Aluminum; Bond theory; Elemental structures; Indium.