Atomic and electronic structure of perfect and defective PbZrO3 perovskite: Hybrid DFT calculations of cubic and orthorhombic phases

Computational Materials Science

Volumn 41, Issue 2, 2007, Pages 195-201

  Piskunov, S ^a,b   Gopeyenko, A ^a   Kotomin, E A ^a,c   Zhukovskii, Yu F ^a,b   Ellis, D E ^b  

^a UNIVERSITY OF LATVIA   (Latvia)

^b NORTHWESTERN UNIVERSITY   (United States)

^c JOINT RESEARCH CENTRE   (Italy)

Author keywords

Atomic and electronic structure; Cubic and orthorhombic PbZrO3 phases; Hybrid DFT calculations; Single F center

Indexed keywords

CARRIER CONCENTRATION; DENSITY FUNCTIONAL THEORY; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; ENERGY GAP; STRUCTURAL PROPERTIES;

BOND COVALENCY; CUBIC PHASE; FERROELECTRIC PROPERTIES; ORTHORHOMBIC PHASES;

PEROVSKITE;

EID: 35848965017     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2007.03.012     Document Type: Article

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