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Mott–Wannier excitons in the tetragonal BaTiO 3 lattice
Author(s) -
Prócel Luis Miguel,
Tipán Francisco,
Stashans Arvids
Publication year - 2002
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.10471
Subject(s) - exciton , tetragonal crystal system , condensed matter physics , biexciton , lattice (music) , wannier function , relaxation (psychology) , crystal structure , luminescence , materials science , chemistry , physics , crystallography , psychology , social psychology , acoustics , optoelectronics
Structural and electronic properties of excitons in the tetragonal BaTiO 3 crystal is studied using a quantum chemical method developed for crystals. The obtained defect structure corresponds to the so‐called Mott–Wannier‐type exciton having a considerable distance between the hole and electronic parts of the defect. Performed crystalline lattice relaxation shows displacements of atoms in an extensive defective region of up to 12 atoms. However, the calculated magnitudes of atomic movements are not large, normally not exceeding 0.08 Å. It is also observed that the self‐trapped exciton polarizes the lattice around it. Using the so‐called ΔSCF method, the luminescence energy due to the exciton is found to be equal to 0.94 eV. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem, 2003