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Physics of Solid and Liquid Alkali Halide Surfaces Near the Melting Point
T. Zykova-Timan, D. Ceresoli, U. Tartaglino +1
This paper presents a broad theoretical and simulation study of the high temperature behavior of crystalline alkali halide surfaces typified by NaCl(100), of the liquid NaCl surfac…
Orbital magnetization in crystalline solids: Multi-band insulators, Chern insulators, and metals
Davide Ceresoli, T. Thonhauser, David Vanderbilt +1
We derive a multi-band formulation of the orbital magnetization in a normal periodic insulator (i.e., one in which the Chern invariant, or in 2d the Chern number, vanishes). Follow…
The NaCl(100) Surface: Why Does it Not Melt?
T. Zykova-Timan, U. Tartaglino, D. Ceresoli +1
The high temperature surface properties of alkali halide crystals are very unusual. Through molecular dynamics simulations based on Tosi-Fumi potentials, we predict that crystallin…
Why Are Alkali Halide Solid Surfaces Not Wetted By Their Own Melt?
T. Zykova-Timan, D. Ceresoli, U. Tartaglino +1
Alkali halide (100) crystal surfaces are anomalous, being very poorly wetted by their own melt at the triple point. We present extensive simulations for NaCl, followed by calculati…
Orbital magnetization in periodic insulators
T. Thonhauser, Davide Ceresoli, David Vanderbilt +1
Working in the Wannier representation, we derive an expression for the orbital magnetization of a periodic insulator. The magnetization is shown to be comprised of two contribution…