Jahn-Teller d-state term splittings in Ti, Zr, and Hf elemental oxides: Intrinsic bonding/anti-bonding states and conduction/valence band edge intrinsic defects

Journal of Molecular Structure

Volumn 838, Issue 1-3, 2007, Pages 187-192

  Lucovsky, Gerry ^a  

^a NORTH CAROLINA STATE UNIVERSITY   (United States)

Author keywords

Ab initio molecular orbital theory; Crystal field and Jahn Teller d state splittings; Intrinsic bonding states; Intrinsic defect states; Transition metal oxides

Indexed keywords

DIELECTRIC MATERIALS; ELECTRON TRAPS; ELECTRONIC STRUCTURE; GATE DIELECTRICS; HAFNIUM COMPOUNDS; SILICATES; TITANIUM OXIDES; ZIRCONIA;

AB INITIO MOLECULAR ORBITAL THEORY; INTRINSIC BONDING DEFECTS; INTRINSIC BONDING STATES; INTRINSIC DEFECTS; TRANSITION METAL OXIDES;

DEFECT DENSITY;

EID: 34249275992     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2007.01.010     Document Type: Article

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