منابع مشابه
Ab Initio Determination of the (100) Surfaces Phonon Dispersions of the SiC
In this work, we presented our preliminary ab initio results for the vibrational modes and the phonon frequencies of the SiC (100) surfaces. Our results are in good agreement with the available experimental data whenever this comparison is possible. For the accepted models of the C-terminated surfaces in the c(2×2) reconstruction, while in the bridge-dimer model there is an acetylene-like vibra...
متن کاملAb initio analysis of electron-phonon coupling in molecular devices.
We report a first principles analysis of electron-phonon coupling in molecular devices under external bias voltage and during current flow. Our theory and computational framework are based on carrying out density functional theory within the Keldysh nonequilibrium Green's function formalism. Using a molecular tunnel junction of a 1,4-benzenedithiolate molecule contacted by two aluminum leads as...
متن کاملAb initio calculation of the SiC (100) surfaces phonon dispersion
In this work, we have calculated ab initio the vibrational modes and the phonon frequencies for the SiC (100) surfaces. Our results are in good agreement with the available experimental data whenever this comparison is possible: in fact, most of our obtained results are predictions. For the accepted models of the C-terminated surfaces in the c(2!2) reconstruction, while in the bridge-dimer mode...
متن کاملAb initio electron mobility and polar phonon scattering in GaAs
In polar semiconductors and oxides, the long-range nature of the electron-phonon (e-ph) interaction is a bottleneck to compute charge transport from first principles. Here, we develop an efficient ab initio scheme to compute and converge the e-ph relaxation times (RTs) and electron mobility in polar materials. We apply our approach to GaAs, where by using the Boltzmann equation with state-depen...
متن کاملSpin-phonon coupling in K0.8Fe1.6Se2 and KFe2Se2: Inelastic neutron scattering and ab initio phonon calculations
R. Mittal,1 M. K. Gupta,1 S. L. Chaplot,1 M. Zbiri,2 S. Rols,2 H. Schober,2,3 Y. Su,4 Th. Brueckel,4,5 and T. Wolf6 1Solid State Physics Division, Bhabha Atomic Research Centre, Trombay, Mumbai 400 085, India 2Institut Laue-Langevin, BP 156, 38042 Grenoble Cedex 9, France 3Université Joseph Fourier, UFR de Physique, 38041, Grenoble Cedex 9, France 4Juelich Centre for Neutron Science JCNS-FRM II...
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ژورنال
عنوان ژورنال: Solid State Communications
سال: 2008
ISSN: 0038-1098
DOI: 10.1016/j.ssc.2008.09.027