DEFECTS IN LINBO3 .2. COMPUTER-SIMULATION

Autor(en): DONNERBERG, HJ
TOMLINSON, SM
CATLOW, CRA
Stichwörter: Chemistry; Chemistry, Multidisciplinary; COMPUTER-SIMULATION; CRYSTALS; DOPED LINBO3; INTERATOMIC POTENTIALS; INTRINSIC AND EXTRINSIC DEFECT STRUCTURES; MG INCORPORATION IN LINBO3; MGO; MOTT-LITTLETON APPROXIMATION; OXIDES; Physics; Physics, Condensed Matter; POINT-DEFECTS; SHELL MODEL
Erscheinungsdatum: 1991
Herausgeber: PERGAMON-ELSEVIER SCIENCE LTD
Journal: JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
Volumen: 52
Ausgabe: 1
Startseite: 201
Seitenende: 210
Zusammenfassung: 
Results of our recent shell-model calculations concerning the most important intrinsic and extrinsic defect structures in LiNbO3 are presented. Suitable energy minimization techniques involved in this simulation approach guarantee the full account of crystal relaxation effects upon defects. Li2O-deficiency, reduction-induced changes of the intrinsic defect structure as well as the incorporation modes of impurity ions may consistently be explained. Finally, a detailed description of the Mg incorporation over the whole solution range is given.
ISSN: 00223697
DOI: 10.1016/0022-3697(91)90065-8

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