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A theoretical study of the surface energy-loss function of freestanding Pb(111) thin films is presented, starting from the single monolayer case. The calculations are carried applying the linear response theory, with inclusion of the electron band structure by means of a first-principles pseudopotential approach using a supercell scheme. Quantum-size effects on the plasmon modes of the thinnest films are found in qualitative agreement with previous work based on the jellium model. For thicker films, results show a dispersionless mode at all thicknesses, in agreeement with electron energy-loss measurements. For sizeable values of the momentum, the raising of the surface plasmon with increasing thickness is retrieved.
In this work, we propose an efficient computational scheme for first-principle quantum transport simulations to evaluate the open-boundary conditions. Its partitioning differentiates from conventional methods in that the contact self-energy matrices
A nanorod structure has been observed on the Ho/Ge(111) surface using scanning tunneling microscopy (STM). The rods do not require patterning of the surface or defects such as step edges in order to grow as is the case for nanorods on Si(111). At low
Mg2NiH4 is a promising hydrogen storage material with fast (de)hydrogenation kinetics. Its hydrogen desorption enthalpy, however, is too large for practical applications. In this paper we study the effects of transition metal doping by first-principl
The Pb/Si(111) thin films were simulated within the density functional theory (DFT). The well-known Perdew-Burke-Ernzerhof (PBE) version of the generalized gradient approximation (GGA) and its recent nonempirical successor Wu-Cohen (WC) issue were us
Quantum-confined electronic states such as quantum-well states (QWS) inside thin Pb(111) films and modified image-potential states (IPS) above the Pb(111) films grown on Si(111)7$times$7 substrate were studied by means of low-temperature scanning tun