Semiempirical Hartree-Fock calculations for pure and Li-doped KTaO3

Autor(en): Eglitis, RI
Postnikov, AV
Borstel, G
Stichwörter: 1ST-PRINCIPLES CALCULATIONS; COMPUTER-SIMULATION; CORUNDUM CRYSTALS; DYNAMICS; ELECTRONIC-STRUCTURE; KNBO3; LIXK1-XTAO3; Materials Science; Materials Science, Multidisciplinary; PARAMETRIZATION; Physics; Physics, Applied; Physics, Condensed Matter; RAMAN-SCATTERING; TIN-ORBITAL METHOD
Erscheinungsdatum: 1997
Herausgeber: AMERICAN PHYSICAL SOC
Journal: PHYSICAL REVIEW B
Volumen: 55
Ausgabe: 19
Startseite: 12976
Seitenende: 12981
Zusammenfassung: 
In an extension of our previous study of KNbO3 by the semiempirical Hartree-Fock method we present parametrization and total-energy results for nonferroelectric KTaO3 as a purl crystal (concentrating on the frozen phonon calculations! and that with Li impurities. The magnitudes of off-center Li displacements and the relaxation energies related to reorientation of Li are calculated and compared with experimental estimates and earlier calculation results. The spatial extent of lattice relaxation around Li impurities and contributions from different neighbors to the relaxation energy are discussed.
ISSN: 10980121
DOI: 10.1103/PhysRevB.55.12976

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