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Structural and dielectric properties of amorphous ZrO2 and HfO2
Davide Ceresoli, David Vanderbilt
Zirconia (ZrO2) and hafnia (HfO2) are leading candidates for replacing SiO2 as the gate insulator in CMOS technology. Amorphous versions of these materials (a-ZrO2 and a-HfO2)) can…
Physics and Nanofriction of Alkali Halide Solid Surfaces at the Melting Point
T. Zykova-Timan, D. Ceresoli, U. Tartaglino +1
Alkali halide (100) surfaces are anomalously poorly wetted by their own melt at the triple point. We carried out simulations for NaCl(100) within a simple (BMHFT) model potential.…
Electron-Stimulated Emission of Na Atoms from NaCl Nanocube Corners
D. Ceresoli, T. Zykova-Timan, E. Tosatti
We performed first principles density functional calculations and simulations of magic-size neutral NaCl nanocubes, and computed the the extraction of a Na neutral corner atom afte…