Vibrational properties of graphene nanoribbons by first-principles calculations

First principles semiclassical calculations of vibrational eigenfunctions.

Vibrational eigenfunctions are calculated on-the-fly using semiclassical methods in conjunction with ab initio density functional theory classical trajectories. Various semiclassical approximations based on the time-dependent representation of the eigenfunctions are tested on an analytical potential describing the chemisorption of CO on Cu(100). Then, first principles semiclassical vibrational ...

First - Principles Calculations of Graphene Nanomesh

Submitted for the MAR11 Meeting of The American Physical Society First-Principles Calculations of Graphene Nanomesh WILLIAM OSWALD, ZHIGANG WU, Colorado School of Mines — Graphene has recently attracted intensive attentions owing to its remarkable structural and electronic properties and its significant potential for applications in electronic and optoelectronic devices for size miniaturization...

Atomic structure and electronic properties of folded graphene nanoribbons: A first- principles study

First-principles calculations of the dielectric and vibrational properties of ferroelectric and paraelectric BaAl2O4

Article history: Received 12 December 2013 Received in revised form 17 April 2014 Accepted 24 April 2014 Available online xxxx Communicated by R. Wu

First-principles calculations of the electronic, vibrational, and elastic properties of the magnetic laminate Mn2GaC