Ab initio simulations on the atomic and electronic structure of single-walled BN nanotubes and nanoarches

Journal of Physics and Chemistry of Solids

Volumn 70, Issue 5, 2009, Pages 796-803

  Zhukovskii, Yuri F ^a   Piskunov, Sergei ^a,b   Pugno, Nicola ^c   Berzina, Baiba ^a   Trinkler, Laima ^a   Bellucci, Stefano ^d  

^a UNIVERSITY OF LATVIA   (Latvia)

^b UNIVERSITY OF DUISBURG ESSEN   (Germany)

^c POLITECNICO DI TORINO   (Italy)

^d INFN LABORATORI NAZIONALI DI FRASCATI   (Italy)

Author keywords

C. Ab initio calculations; D. Electronic structure; D. Lattice dynamics

Indexed keywords

AB INITIO SIMULATIONS; ATOMIC CHARGE; ATOMIC FUNCTION; ATOMIC STRUCTURE; BAND GAPS; BN NANOTUBE; C. AB INITIO CALCULATIONS; CONTINUUM MODEL; CUBIC PHASIS; D. ELECTRONIC STRUCTURE; D. LATTICE DYNAMICS; DISCRETE ENERGY SPECTRA; EFFECTIVE CHARGE; ELASTIC ENERGY; ELASTIC PROPERTIES; ELECTRON DENSITIES; EXCHANGE-CORRELATION FUNCTIONALS; FIRST-PRINCIPLES APPROACHES; GAUSSIAN; HARMONIC APPROXIMATION; HESSIAN MATRICES; HIGH SENSITIVITY; HYBRID METHOD; OPTIMIZED STRUCTURES; PERIODIC MODELS; PHONON MODE; REPRODUCIBILITY; SINGLE-WALLED; SINGLE-WALLED BORON NITRIDE NANOTUBES; TOTAL ENERGY; UNIFORM DIAMETER;

ATOMS; BINDING ENERGY; BORON; BORON NITRIDE; CHIRALITY; CONTINUUM MECHANICS; DENSITY FUNCTIONAL THEORY; DYNAMICS; ELASTIC MODULI; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; ENANTIOMERS; HAMILTONIANS; LATTICE CONSTANTS; LATTICE VIBRATIONS; NANOTUBES; NITRIDES; PHONONS; PROBABILITY DENSITY FUNCTION; SOLIDS; STEREOCHEMISTRY;

CRYSTAL ATOMIC STRUCTURE;

EID: 67349178264     PISSN: 00223697     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jpcs.2009.03.016     Document Type: Article

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