A computer simulation study of domain walls in NH<sub>4</sub>Cl
Björn Winkler; Michael Chall; Chris Pickard; Victor Milman
Журнал:
Journal of Physics: Condensed Matter
Дата:
2000-03-06
Аннотация:
The effect of antiphase domain walls in NH<sub>4</sub> Cl was studied by quantum mechanical calculations using a plane-wave pseudopotential code. The calculated structural parameters for the low-temperature ferro-phase are in good agreement with experimental data. Calculations based on a supercell approach show that, to a first approximation, a model with non-interacting infinitesimally thin domain walls is applicable to ammonium chloride.
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