INVESTIGADORES
SANCHEZ Cristian Gabriel
artículos
Título:
Correlated electron–ion dynamics: the excitation of atomic motion by energetic electrons
Autor/es:
ANDREW P. HORSFIELD; D. R. BOWLER; A. J. FISHER; TCHAVDAR N. TODOROV; C. G. SANCHEZ
Revista:
JOURNAL OF PHYSICS CONDENSED MATTER
Editorial:
Institute of Physics
Referencias:
Año: 2005 vol. 17 p. 4793 - 4812
ISSN:
0953-8984
Resumen:
Correlated electron–ion dynamics (CEID) is an extension of molecular dynamics that allows us to introduce in a correct manner the exchange of energy between electrons and ions. The formalism is based on a systematic approximation: small amplitude moment expansion. This formalism is extended here to include the explicit quantum spread of the ions and a generalization of the Hartree–Fock approximation for incoherent sums of Slater determinants. We demonstrate that the resultant dynamical equations reproduce analytically the selection rules for inelastic electron–phonon scattering from perturbation theory, which control the mutually driven excitations of the two interacting subsystems. We then use CEID to make direct numerical simulations of inelastic current–voltage spectroscopy in atomic wires, and to exhibit the crossover from ionic cooling to heating as a function of the relative degree of excitation of the electronic and ionic subsystems. (Índice de impacto: 2.049 segun edición 2004 del Journal Scitation Reports Science Edition de  ISI Thompson Sientific)