First-principles calculations for fe impurities in KNbO3
نویسندگان
چکیده
منابع مشابه
First-principles and semiempirical Hartree-Fock calculations for F centers in KNbO3 and Li impurities in KTaO3
The linear muffin-tin-orbital method based on the density-functional theory and the semi-empirical method of the Intermediate Neglect of the Differential Overlap based on the Hartree–Fock formalism are used for the supercell study of the F centers in cubic and orthorhombic ferroelectric KNbO3 crystals. Two electrons are found to be considerably delocalized even in the ground state of the defect...
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ژورنال
عنوان ژورنال: Ferroelectrics
سال: 1998
ISSN: 0015-0193,1563-5112
DOI: 10.1080/00150199808009150