Browsing by Author "Chkrebtii, Anatoli"
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Dynamical effects in crystalline solid state systems: theory of temperature dependent optical response of bulk gaAs and vibrational modification of C(111) 2 x 1 Surface in Comparison to Experiment
Teatro, Timothy A.V. (2009-08-01)This thesis presents a new theoretical formalism which incorporates dynamical effects in atomistic electronic structure and related calculations. This research, fundamental by nature, brings about a deeper understanding ... -
Graphene and graphane functionalization using hydrogen and nitrogen electronic optical and vibrational signatures
McNelles, Phillip (2011-04-01)Hydrogen is added to Graphene in various compositions and configurations to modify the band structure to produce a suitable band gap for microelectronic applications. Optical and vibrational spectra are calculated as a ... -
Temperature dependent structural, electronic and optical properties of the Si(100) surface from first principles
Minnings, Robert (2019-04-01)The results presented here were obtained using the local density approximation (LDA) to density functional theory (DFT), within the pseudo-potentials scheme. We present the results of the numerical simulations for the Si ...