Ab initio calculations on the structure and properties of hexagonal boron nitrides

Chemical Physics Letters

Volumn 490, Issue 4-6, 2010, Pages 210-215

  Napolion, Brian ^a   Williams, Quinton L ^a  

^a Jackson State University   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO CALCULATIONS; BASIS SETS; BOND DISSOCIATION ENERGIES; BONDING PATTERNS; COVALENT BONDING; ELECTRON DENSITIES; FREQUENCY CALCULATIONS; GASPHASE; GEOMETRY OPTIMIZATION; HARTREE-FOCK; HEXAGONAL BORON NITRIDE; HEXAGONAL BORON NITRIDE (H-BN); MOLECULAR ORBITAL THEORY; QUANTUM-MECHANICAL CALCULATION; SECOND ORDER PERTURBATION THEORY; SEMICONDUCTING BEHAVIOR; STRUCTURE AND PROPERTIES;

BORON; BORON NITRIDE; CALCULATIONS; MOLECULAR ORBITALS; NITRIDES; PERTURBATION TECHNIQUES; QUANTUM THEORY;

DENSITY FUNCTIONAL THEORY;

EID: 77950859390     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2010.03.058     Document Type: Article

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