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Band Structure of SrLaGaO 3+δ and SrLaAlO 3+δ
Author(s) -
Kozielski M.,
Jezierski A.,
Kasprowicz D.,
Szybowicz M.
Publication year - 1999
Publication title -
crystal research and technology
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.377
H-Index - 64
eISSN - 1521-4079
pISSN - 0232-1300
DOI - 10.1002/(sici)1521-4079(199906)34:5/6<715::aid-crat715>3.0.co;2-8
Subject(s) - lanthanum , strontium , electronic band structure , gallate , electronic structure , chemistry , ab initio , semiconductor , metal , tight binding , ab initio quantum chemistry methods , condensed matter physics , crystallography , atomic physics , computational chemistry , physics , inorganic chemistry , molecule , quantum mechanics , organic chemistry , nuclear chemistry
The influence of oxygen on the electronic structure of strontium lanthanum gallate SrLaGaO 3+δ (SLG) and strontium lanthanum alluminate SrLaAlO 3+δ (SLA) crystals is presented. The band structures of SLA and SLG crystals were calculated by ab‐initio tight‐binding linear muffin tin orbital (TB LMTO) method within an atomic sphere approximation. The self‐consistent band calculations indicate that SrLaGaO 4 , SrLaAlO 4 and SrLaAlO 3 are semiconductors, while SrLaGaO 3 , SrLaGaO 3+δ and SrLaAlO 3+δ for δ = 2 and 3 have the metallic character.