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Reconstruction of the (001) Surface of Potassium Tantalate
Author(s) -
Fritsch J.,
Schröder U.
Publication year - 1999
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/(sici)1521-3951(199909)215:1<827::aid-pssb827>3.0.co;2-0
Subject(s) - supercell , tantalate , surface (topology) , atom (system on chip) , surface reconstruction , plane (geometry) , surface phonon , scattering , phonon , atomic physics , density functional theory , computation , materials science , molecular physics , chemistry , condensed matter physics , computational chemistry , physics , optics , thunderstorm , geometry , optoelectronics , mathematics , algorithm , meteorology , computer science , dielectric , ferroelectricity , embedded system
We investigate the atomic structure and vibrational states of the KTaO 3 (001) surface by means of density‐functional calculations. To account for extended core states present in oxide perovskites, we use the full‐potential linearized augmented plane‐wave method. The (001) surface of KTaO 3 is described within the slab‐supercell approach. We perform computations for different structural models which are considered in the light of the autocompensation principle and electron‐counting rules. A low‐energy structure is identified, for which the atomic positions are entirely relaxed with respect to the forces acting on the atoms. Surface vibrational modes are studied with the help of the frozen‐phonon method. Our investigations are focused on providing an interpretation for the data recently obtained in helium‐atom scattering experiments. The measurements have revealed that the (001) surface of KTaO 3 exhibits a higher‐order reconstruction which shows surface vibrational features similar to those of the (1×1) surface.