Semiempirieal Electronic Structure Calculation on Ga and Pb Apatites

International Journal of Quantum Chemistry

Volumn 109, Issue 4, 2009, Pages 849-860

  Matos, Maria ^a   Terra, Joice ^b   Ellis, D E ^c  

^a PONTIFICAL CATHOLIC UNIVERSITY OF RIO DE JANEIRO   (Brazil)

^b CENTRO BRASILEIRO DE PESQUISAS FÍSICAS   (Brazil)

^c NORTHWESTERN UNIVERSITY   (United States)

Author keywords

Apatites; Ca; Electronic structure; Pb; Semiempirieal; Theory

Indexed keywords

AB-INITIO; ATOMIC SUBSTITUTIONS; BASIC PROPERTIES; BOND ORDERS; CA; CHLOROAPATITES; DENSITY-FUNCTIONAL THEORIES; ELECTRONIC STRUCTURE CALCULATIONS; GEOMETRY CHANGES; MODEL SYSTEMS; OPTICAL GAPS; ORBITALS; PB; SEMIEMPIRIEAL; SUB-NETS; SYSTEMATIC STUDIES; THEORY; TIGHT BINDINGS; X CHANNELS;

APATITE; CALCIUM; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; KNOWLEDGE BASED SYSTEMS; LEAD; LEAD ALLOYS; PHOSPHATE MINERALS; PHOSPHORUS; PROBABILITY DENSITY FUNCTION; TRANSITION METALS; VANADATE MINERALS;

DENSITY FUNCTIONAL THEORY;

EID: 62449283217     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.21887     Document Type: Article

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