ﻻ يوجد ملخص باللغة العربية
First-principles calculations using density functional theory based on norm-conserving pseudopotentials have been performed to investigate the Mg adsorption on the Si(001) surface for 1/4, 1/2 and 1 monolayer coverages. For both 1/4 and 1/2 ML coverages it has been found that the most favorable site for the Mg adsorption is the cave site between two dimer rows consistent with the recent experiments. For the 1 ML coverage we have found that the most preferable configuration is when both Mg atoms on 2x1 reconstruction occupy the two shallow sites. We have found that the minimum energy configurations for 1/4 ML coverage is a 2x2 reconstruction while for the 1/2 and 1 ML coverages they are 2x1.
First-principles calculations using density functional theory based on norm-conserving pseudopotentials have been performed to investigate the Cs adsorption on the Si(001) surface for 0.5 and 1 ML coverages. We found that the saturation coverage corr
Several dissociated and two non-dissociated adsorption structures of the phenol molecule on the Si(001)-(2 times 1) surface are studied using density functional theory with various exchange and correlation functionals. The relaxed structures and adso
FeAs- single layer is tested as a simple model for LaFeAsO and BaFe2As2 based on first-principles calculations using generalized gradient approximation (GGA) and GGA+U. The calculated single- layer geometric and electronic structures are inconsistent
We investigate the adsorption of a single tetracyanoethylene (TCNE) molecule on the silver (001) surface. Adsorption structures, electronic properties, and scanning tunneling microscopy (STM) images are calculated within density-functional theory. Ad
In the heavy fermion materials, the characteristic energy scales of many exotic strongly correlated phenomena (Kondo effect, magnetic order, superconductivity, etc.) are at milli-electron-volt order, implying that the heavy fermion materials are surf