From the 1 of 51 linked papers with an AI index.
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The reconstruction of Ni and Rh (001) surfaces upon Carbon, Nitrogen, or Oxygen adsorption
Dario Alfe`, Stefano de Gironcoli, Stefano Baroni
Nickel and Rhodium (001) surfaces display a similar - as from STM images - clock reconstruction when half a monolayer of C/Ni, N/Ni or O/Rh is adsorbed; no reconstruction is observ…
Effects of disorder on the optical properties of the (Zn,Mg)(S,Se) quaternary alloy
Antonino Marco Saitta, Stefano de Gironcoli, Stefano Baroni
The electronic and optical properties of (Zn,Mg)(S,Se) wide-gap solid solutions are studied using ab initio techniques and starting from the previously determined atomistic structu…
First-principles calculation of the thermal properties of silver
Jianjun Xie, Stefano de Gironcoli, Stefano Baroni +1
The thermal properties of silver are calculated within the quasi-harmonic approximation, by using phonon dispersions from density-functional perturbation theory, and the pseudopote…
Temperature dependent surface relaxations of Ag(111)
Jianjun Xie, Stefano de Gironcoli, Stefano Baroni +1
The temperature dependent surface relaxation of Ag(111) is calculated by density-functional theory. At a given temperature, the equilibrium geometry is determined by minimizing the…