Mg adsorption on Si(001) surface from first principles

Shaltaf, R
Mete, E
Ellialtıoğlu, Süleyman Şinasi
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 (ML) 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 I ML coverage we have found that the most preferable configuration is when both Mg atoms on 2 x 1 reconstruction occupy the two shallow sites. We have found that the minimum energy configurations for 1/4 ML coverage is a 2 x 2 reconstruction while for the 1/2 and 1 ML coverages they are 2 x 1.


Sm A - ferroelectric-Sm C transition in the mixture of C7+10.O.4 and in the ferroelectric C7
Aksoy, S.; Kurt, M.; Yurtseven, Hasan Hamit (Informa UK Limited, 2020-01-02)
Tilt angle and the dielectric constant (susceptibility ) as functions of the field strength and temperature, respectively are calculated from the Landau phenomenological model and they are fitted to the observed data from the literature for the Sm A - Sm C* transition in the mixture of C7 + 10.O.4. Values of the critical exponents for the order parameters (tilt angle and polarization P) and tilt angle susceptibility of C7 and of the (dielectric constant) of the mixture C7 + 10.O.4 close to are extracted fro...
lambda-transition of NH4Cl and ND4Cl at high pressures
Yurtseven, Hasan Hamit; Sen, S. (Wiley, 2007-07-01)
We predict in this study using the mean-field theory, the phase-line equation from the free energy expanded in terms of the order parameters of solid II and III phases of NH4Cl and ND4Cl close to the X-phase transitions at high pressures. Using the temperature and pressure dependence of the coefficients given in the phase-line equation, it is shown that the experimentally observed T-P phase diagram for the solid II-solid III transition, can be predicted from the mean field model studied here for both crysta...
Electronic structure of the chainlike compound TlSe
Ellialtıoğlu, Süleyman Şinasi; Mete, E; Shaltaf, R; Allakhverdiev, K; Gashimzade, F; Nizametdinova, M; Orudzhev, G (American Physical Society (APS), 2004-11-01)
An ab initio pseudopotential calculation using density functional theory within the local density approximation has been performed to investigate the electronic properties of TlSe, which is of chainlike crystal geometry. The energy bands and effective masses along high symmetry directions, the density of states, and valence charge density distributions cut through various planes are presented. The results have been discussed in terms of previously existing experimental and theoretical data, and comparisons ...
Cs adsorption on Si(001) surface: An ab initio study
Shaltaf, R; Mete, E; Ellialtıoğlu, Süleyman Şinasi (American Physical Society (APS), 2005-11-01)
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 corresponds to 1 ML adsorption with two Cs atoms occupying the double layer model sites. While the energy bands spectra of the 0.5 ML covered surface is of metallic nature, we found that 1 ML Cs adlayer leads to a semiconducting surface. The results for the electron...
Modification of TiO2(001) surface electronic structure by Au impurity investigated with density functional theory
METE, ERSEN; GÜLSEREN, Oğuz; Ellialtıoğlu, Süleyman Şinasi (American Physical Society (APS), 2009-07-01)
We have used density functional theory calculations based on the projector augmented wave method to investigate the electronic structure of Au-incorporated anatase TiO2(001) surface. Due to the coordination with several level oxygens, Au atoms can be encapsulated inside TiO2 slab. Au is adsorbed over the surface Ti-O bond, so-called the bridge site on anatase TiO2(001) - 1 X 1 surface. However, for 0.25 monolayer coverage, Au atoms energetically prefer to stay at 0.64 angstrom above the midpoint of the two ...
Citation Formats
R. Shaltaf, E. Mete, and S. Ş. Ellialtıoğlu, “Mg adsorption on Si(001) surface from first principles,” PHYSICAL REVIEW B, pp. 0–0, 2004, Accessed: 00, 2020. [Online]. Available: