Boosting the efficiency of ab initio electron-phonon coupling calculations through dual interpolation
نویسندگان
چکیده
منابع مشابه
Ab 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 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...
متن کاملAb initio calculations of f-orbital electron-phonon interaction in laser cooling
Results of ab initio calculation of electron-phonon interaction in laser cooling are reported and compared with the values estimated using analytical harmonic potential approximation. Electronic band-structure changes due to normal-mode ligand displacement are used to find the energy change in f-orbital optically active electron at the gamma point. The band-structure calculations show that the ...
متن کاملDownfolding electron-phonon Hamiltonians from ab initio calculations: Application to K3 picene
Gianluca Giovannetti,1 Michele Casula,2 Philipp Werner,3 Francesco Mauri,2 and Massimo Capone1 1CNR-IOM-Democritos National Simulation Centre and International School for Advanced Studies (SISSA), Via Bonomea 265, Trieste I-34136, Italy 2CNRS and Institut de Minéralogie, de Physique des Matériaux et de Cosmochimie, Université Pierre et Marie Curie, 4 place Jussieu, Paris 75252, France 3Departme...
متن کاملAb initio lattice dynamics and electron-phonon coupling of Bi(111)
M. Alcántara Ortigoza,1,2 I. Yu. Sklyadneva,3,2,4 R. Heid,2,* E. V. Chulkov,3,5,4,6 T. S. Rahman,1 K.-P. Bohnen,2 and P. M. Echenique3,5,6 1Department of Physics, University of Central Florida, Orlando, Florida 32816, USA 2Institut für Festkörperphysik, Karlsruher Institut für Technologie, D-76021 Karlsruhe, Germany 3Donostia International Physics Center (DIPC), 20018 San Sebastián/Donostia, Ba...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Physical Review B
سال: 2020
ISSN: 2469-9950,2469-9969
DOI: 10.1103/physrevb.102.125116