First-principles calculations of structural, electronic, and optical absorption properties of CaCO3 Vaterite

Chemical Physics Letters

Volumn 435, Issue 1-3, 2007, Pages 59-64

  Medeiros, S K ^a   Albuquerque, E L ^a   Maia Jr , F F ^b   Caetano, E W S ^b   Freire, V N ^b  

^a FEDERAL UNIVERSITY OF RIO GRANDE DO NORTE   (Brazil)

^b FEDERAL UNIVERSITY OF CEARÁ   (Brazil)

Author keywords

[No Author keywords available]

Indexed keywords

CRYSTAL STRUCTURE; ELECTRONIC PROPERTIES; ENERGY GAP; GRADIENT METHODS; LATTICE CONSTANTS; LIGHT ABSORPTION; PROBABILITY DENSITY FUNCTION;

GENERALIZED GRADIENT APPROXIMATION (GGA); LOCAL DENSITY APPROXIMATION (LDA); OPTICAL ABSORPTION INTENSITY; VATERITE;

CALCIUM COMPOUNDS;

EID: 33846424571     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2006.12.051     Document Type: Article

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