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Hole polarons in pure BaTiO 3 studied by computer modeling
Author(s) -
Stashans Arvids,
Pinto Henry
Publication year - 2000
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 - 10.1002/1097-461x(2000)79:6<358::aid-qua4>3.0.co;2-2
Subject(s) - polaron , excited state , relaxation (psychology) , condensed matter physics , chemistry , trapping , ground state , lattice (music) , crystal (programming language) , atomic physics , physics , molecular physics , quantum mechanics , psychology , social psychology , ecology , computer science , acoustics , biology , programming language , electron
Self‐trapped hole polarons in technologically important perovskite‐type ceramic of BaTiO 3 have been modeled by means of the quantum chemical method modified for crystal calculations. The computations are carried out in the self‐consistent field (SCF) manner using the embedded molecular cluster model. The spatial configuration of a hole polaron, displacement of defect‐surrounding atoms, and wave functions of the polaron ground and excited states are obtained and analyzed. The probability of spontaneous hole self‐trapping is estimated in the perfect lattice of the BaTiO 3 crystal by calculating the value of the hole self‐trapping energy as a difference of the atomic relaxation energy and the hole localization energy. This value is found to be negative, −1.49 eV, which demonstrates the preference of the self‐trapped polaron state. The calculated polaron absorption energy, 0.5 eV, is discussed in light of the available experimental data. © 2000 John Wiley & Sons, Inc. Int J Quant Chem 79: 358–366, 2000