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First‐principles study of the structure and the electronic structure of yttrium aluminum garnet Y 3 Al 5 O 12
Author(s) -
MuñozGarcía Ana Belén,
Anglada Eduardo,
Seijo Luis
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.22030
Subject(s) - yttrium , electronic structure , corundum , materials science , density functional theory , aluminium , condensed matter physics , molecular physics , chemistry , computational chemistry , physics , metallurgy , oxide
Abstract Density functional theory calculations have been performed on the electronic structure and the atomistic structure of yttrium aluminum garnet Y 3 Al 5 O 12 , YAG, and related crystals (yttrium aluminum perovskite YAlO 3 , yttria Y 2 O 3 , and corundum α‐Al 2 O 3 ). The quality of the computed data provides reliability to further structural studies with the same methods on local and extended bulk and surface defects in YAG. The structure of the computed conduction band is coherent with available electron‐loss near‐edge spectroscopy (ELNES) data. Previous Y‐Al covalent interactions are not observed here. Reaction energies involving YAG and its related materials are given. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2009