191 citations · 369 across the 12 of their papers we have counts for
5 papers · 1 filter
Color centers in NaCl by hybrid functionals
Wei Chen, Christoph Tegenkamp, Herbert Pfnür +1
We present in this work the electronic structure and transition energies (both thermodynamic and optical) of Cl vacancies in NaCl by hybrid density functionals. The underestimated…
Anomalous molecular orbital variation upon adsorption on wide band gap insulator
Wei Chen, Christoph Tegenkamp, Herbert Pfnür +1
It is commonly believed that organic molecules are physisorbed on the ideal non-polar surfaces of wide band gap insulators with limited variation of the electronic properties of th…
Charge-carrier transport properties of ultrathin Pb films
I. Vilfan, H. Pfnuer
The charge-carrier transport properties of ultrathin metallic films are analysed with ab-initio methods using the density functional theory (DFT) on free-standing single crystallin…
Anomalous thickness dependence of the Hall effect in ultrathin Pb layers on Si(111)
I. Vilfan, M. Henzler, O. Pfennigstorf +1
The magnetoconductive properties of ultrathin Pb films deposited on Si(111) are measured and compared with density-functional electronic band-structure calculations on two-dimensio…
Towards a first-principles theory of surface thermodynamics and kinetics
C. Stampfl, H. J. Kreuzer, S. H. Payne +2
Understanding of the complex behavior of particles at surfaces requires detailed knowledge of both macroscopic and microscopic processes that take place; also certain processes dep…