LOCAL GEOMETRY OF FE3+ IONS ON THE POTASSIUM SITES IN KTAO3

Autor(en): DONNERBERG, H
EXNER, M
CATLOW, CRA
Stichwörter: COMPUTER-SIMULATION; CRYSTALS; Materials Science; Materials Science, Multidisciplinary; MODEL; Physics; Physics, Applied; Physics, Condensed Matter
Erscheinungsdatum: 1993
Herausgeber: AMER PHYSICAL SOC
Journal: PHYSICAL REVIEW B
Volumen: 47
Ausgabe: 1
Startseite: 14
Seitenende: 19
Zusammenfassung: 
We present the results of our computer-simulation study on the Fe3+ incorporation in KTaO3. We find that Fe3+ ions enter the crystal lattice by means of a self-compensation-type reaction, i.e., by creation of Fe(K)3+ and Fe(Ta)3+ substitutional defects. Moreover, an energetically feasible model reaction is suggested for the occurrence of both axial defect centers Fe(Ta)3+-V(O) and Fe(K)3+-O(I). Finally, a superposition-model analysis, based on a Lennard-Jones-type radial b2BAR function, shows that the ground-state axial zero-field splitting parameter of D = 4.46 cm-1 found experimentally, should be explained by Fe(K)3+-O(I). This result, supported by shell-model calculations, contradicts a prior superposition-model analysis.
ISSN: 10980121
DOI: 10.1103/PhysRevB.47.14

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