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The origin of the distorted close-packed elemental structure of indium

Häussermann, Ulrich ; Simak, Sergei I. ; Ahuja, Rajeev ; Johansson, Börje LU and Lidin, Sven LU (1999) In Angewandte Chemie - International Edition 38(13-14). p.2017-2020
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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author
; ; ; and
publishing date
type
Contribution to journal
publication status
published
keywords
Ab initio calculations, Aluminum, Bond theory, Elemental structures, Indium
in
Angewandte Chemie - International Edition
volume
38
issue
13-14
pages
4 pages
publisher
John Wiley & Sons Inc.
external identifiers
  • scopus:0040299904
ISSN
1433-7851
DOI
10.1002/(SICI)1521-3773(19990712)38:13/14<2017::AID-ANIE2017>3.0.CO;2-O
language
English
LU publication?
no
id
0213226d-7a64-41bb-ba43-2572a398e84a
date added to LUP
2019-04-08 16:04:00
date last changed
2025-10-14 10:16:38
@article{0213226d-7a64-41bb-ba43-2572a398e84a,
  abstract     = {{<p>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).</p>}},
  author       = {{Häussermann, Ulrich and Simak, Sergei I. and Ahuja, Rajeev and Johansson, Börje and Lidin, Sven}},
  issn         = {{1433-7851}},
  keywords     = {{Ab initio calculations; Aluminum; Bond theory; Elemental structures; Indium}},
  language     = {{eng}},
  month        = {{07}},
  number       = {{13-14}},
  pages        = {{2017--2020}},
  publisher    = {{John Wiley & Sons Inc.}},
  series       = {{Angewandte Chemie - International Edition}},
  title        = {{The origin of the distorted close-packed elemental structure of indium}},
  url          = {{http://dx.doi.org/10.1002/(SICI)1521-3773(19990712)38:13/14<2017::AID-ANIE2017>3.0.CO;2-O}},
  doi          = {{10.1002/(SICI)1521-3773(19990712)38:13/14<2017::AID-ANIE2017>3.0.CO;2-O}},
  volume       = {{38}},
  year         = {{1999}},
}