60 citations · 174 across the 7 of their papers we have counts for
7 papers
CO adsorption on Cu(211) surface: first principle and STM study
Marek Gajdos, Andreas Eichler, Jurgen Hafner +2
Chemisorption of CO on the stepped Cu(211) surface is studied within ab-initio density functional theory (DFT) and scanning tunneling microscopy (STM) imaging as well as manipulati…
Ab-initio density functional study of O on the Ag(001) surface
M. Gajdos, A. Eichler, J. Hafner
The adsorption of oxygen on the Ag(001) is investigated by means of density functional techniques. Starting from a characterization of the clean silver surfaces oxygen adsorption i…
Dynamic Structure Factor of Liquid and Amorphous Ge From Ab Initio Simulations
Jeng-Da Chai, D. Stroud, J. Hafner +1
We calculate the dynamic structure factor S(k,omega) of liquid Ge (l-Ge) at temperature T = 1250 K, and of amorphous Ge (a-Ge) at T = 300 K, using ab initio molecular dynamics. The…
Electronic structure of the (111) and (-1-1-1) surfaces of cubic BN: A local-density-functional ab initio study
Krisztina Kadas, Georg Kern, Jurgen Hafner
We present ab initio local-density-functional electronic structure calculations for the (111) and (-1-1-1) surfaces of cubic BN. The energetically stable reconstructions, namely th…
Freezing of Simple Liquid Metals
A. R. Denton, G. Kahl, J. Hafner
Freezing of simple liquid metals and the relative stabilities of competing crystalline solids are investigated using thermodynamic perturbation theory, the interactions between ion…
Thermodynamically Stable One-Component Quasicrystals: A Density-Functional Survey of Relative Stabilities
A. R. Denton, J. Hafner
A combination of classical density-functional theory and thermodynamic perturbation theory is applied to a survey of finite-temperature trends in the relative stabilities of one-co…