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Ab initio calculation of ideal strength and phonon instability of graphene in tension
strength phonon instability graphene
2012/8/8
Graphene-based sp2-carbon nanostructures such as carbon nanotubes and nanofibers can fail
near their ideal strengths due to their exceedingly small dimensions. We have calculated the
phonon spectra ...
Ab Initio Calculation of the (100) and (110) Surface Phonon Dispersion of GaAs and GaN
the (100) and (110) Surface Phonon GaAs GaN
2010/10/21
In this work, we have calculated ab initio the phonon dynamics of the Ga-rich GaAs (100) (1 £ 1), GaAs (100) (2 £ 1), GaN (100) (1 £ 1), GaAs (110) and GaN (110) surfaces. Our result...
Ab initio calculation of the pleochroism of fayalite
Ab initio calculation pleochroism fayalite
2012/4/5
Opticalpropertiesoffayalite,Fe SiO ,havebeenobtainedfromabinitiocalculationsonthebasisoftheself-consistentenergybandstructure.Thesemi-relativistic,extended
linear-augmentedplanewavemethod(ELAPW)wasus...
Ab initio calculation of electric-field--gradient tensors of forsterite
Ab initio calculation electric-field--gradient tensors forsterite
2012/4/5
Abinitio band-structure calculations based on the density functional theory have been performed for forsterite to obtain, witha parameter-free model, electric-field gradients for all nuclei. Calculati...