First-principles study of phase transitions inKNO3
نویسندگان
چکیده
منابع مشابه
First-principles study of phase transitions in KNO3.
We report a first-principles simulation study of phase transitions in KNO3, using our recently developed method for treating ionic molecular solids. With the interionic potentials calculated from ab initio electron charge densities of the ions, our structural static relaxation gave close fits to both the normal room-temperature (α-phase) and the ferroelectric (γ-phase) structures. Our supercell...
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ژورنال
عنوان ژورنال: Physical Review B
سال: 1991
ISSN: 0163-1829,1095-3795
DOI: 10.1103/physrevb.44.7215