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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…
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…