Adsorption of Te on Ge(001): Density-functional calculations

Cakmak, M
Srivastava, GP
Ellialtıoğlu, Süleyman Şinasi
We present ab initio density-functional calculations for the adsorption of Te on the Ge(001) surface. Various possible adsorption geometries for the 0.5-, 0.8-, 1-, and 2-ML (monolayer) coverages of Te have been investigated. Our results for sub-monolayer coverages confirm earlier results as well as provide some new insight into the adsorption of Te. Furthermore, our results for the 2-ML coverage of Te suggest that the bonding between the overlayer and the substrate has changed significantly. This may provide useful information on possible desorption of Te in the form of strongly bonded Te-2 units.


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Transmission and reflection measurements on GaSxSe1-x mixed crystals (0 <= x <= 1) were carried out in the 400-1000 nm spectral range. Band gap energies of the studied crystals were obtained using the derivative spectra of transmittance and reflectance. The compositional dependence of band gap energy revealed that as sulfur (selenium) composition is increased (decreased) in the mixed crystals, band gap energy increases quadratically from 1.99 eV (GaSe) to 2.55 eV (GaS). Spectral dependencies of refractive i...
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We report an ab initio pseudopotential calculation for the atomic and electronic structure of Bi/GaAs(001)-alpha 2(2 x 4). Three structural models with Bi coverages of Theta = 1/4 are considered, containing one Bi dimer or two Bi-As mixed dimers. According to our calculations for this coverage, the atomic model of the Bi/GaAs(001)-(2 x 4) reconstruction is similar to the alpha 2 structure of the clean GaAs(001)-(2 x 4) surface in which the top As dimer is replaced by a Bi dimer. This result is in agreement ...
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Pseudocyclacene structure has been considered for ab initio type calculations (3-21G and 6-31G). The unrestricted Hartree-Fock approach was used throughout the calculations. The pseudocyclacene structure having cyclobutadienic peripheral circuits is estimated to be more stable by 3-21G and 6-31G type calculations. Although, 3-21G type calculations predict discernible stability of transoid form over cisoid form, the 6-31G type cannot differentiate in between these two forms. On the other hand, the total ener...
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We use the Singwi-Sjolander-Tosi-Land (SSTL) approximation to investigate the short-range correlations in a one-dimensional electron gas. We find out that the SSTL approximation satisfies the compressibility sum rule somewhat better than the more widely used Singwi-Tosi-Land-Sjolander approximation in the case of a one-dimensional electron gas.
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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 ...
Citation Formats
M. Cakmak, G. Srivastava, and S. Ş. Ellialtıoğlu, “Adsorption of Te on Ge(001): Density-functional calculations,” PHYSICAL REVIEW B, pp. 0–0, 2003, Accessed: 00, 2020. [Online]. Available: