AB initio approach to the ferroelectric properties of ABO3 perovskites: The case of KNbO3

Ferroelectrics

Volumn 268, Issue , 2002, Pages 155-162

  Baranek, Ph ^a   Dovesi, R ^a,b  

^a UNIVERSITY OF TURIN   (Italy)

^b INFM   (Italy)

Author keywords

Born effective charges; DFT; Hartree Fock; Hybrid; Piezoelectricity; Spontaneous polarization

Indexed keywords

CRYSTALLINE MATERIALS; FERROELECTRICITY; FUNCTIONS; GROUND STATE; HAMILTONIANS; MATHEMATICAL TRANSFORMATIONS; PIEZOELECTRICITY; POTASSIUM COMPOUNDS; QUANTUM THEORY;

BASIS SET; BORN EFFECTIVE CHARGES; DFT; FERROELECTRIC PEROVSKITES; HARTREE-FOCK; HYBRID; SPONTANEOUS POLARIZATION; WELL LOCALIZED WANNIER FUNCTIONS (LWF);

PEROVSKITE;

EID: 0013006867     PISSN: 00150193     EISSN: 15635112     Source Type: Conference Proceeding    
DOI: 10.1080/00150190211078     Document Type: Conference Paper

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