A DFT studies of structural and quadrupole coupling constants properties in C-doped BeO nanotubes

Superlattices and Microstructures

Volumn 50, Issue 5, 2011, Pages 539-548

  Seif, Ahmad ^a   Zahedi, Ehsan ^b  

^a ISLAMIC AZAD UNIVERSITY   (Iran)

^b ISLAMIC AZAD UNIVERSITY   (Iran)

Author keywords

Beryllium monoxide nanotubes; Carbon doping; Density functional theory; Electric field gradient

Indexed keywords

B3LYP DFT; C-DOPED; CARBON DOPING; DENSITY FUNCTIONALS; DFT STUDY; ELECTRIC FIELD GRADIENT; ELECTROSTATIC ENVIRONMENTS; FORMATION ENERGIES; GAP ENERGY; GAUSSIANS; LATTICE SITES; NUCLEAR QUADRUPOLE COUPLING CONSTANTS; PROGRAM PACKAGES; QUADRUPOLE COUPLING CONSTANTS; STANDARD BASIS; ZIGZAG MODELS;

ATOMS; BERYLLIUM; DENSITY FUNCTIONAL THEORY; DOPING (ADDITIVES); ELECTRIC FIELDS; ELECTRONIC STRUCTURE; NANOTUBES; SOFTWARE PACKAGES;

C (PROGRAMMING LANGUAGE);

EID: 80054749419     PISSN: 07496036     EISSN: 10963677     Source Type: Journal    
DOI: 10.1016/j.spmi.2011.08.016     Document Type: Article

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