| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1562403 | Computational Materials Science | 2011 | 6 Pages |
Abstract
⺠Ab-initio simulation of band structure and phase transitions in NaNO2 have been done. ⺠Paraelectric phase of NaNO2 is represented by the double ferroelectric unit cell. ⺠The energy vs. volume dependences E(V) for these phases possess two crossing points. ⺠The enthalpy vs. pressure dependences H(P) agree with experimental reference results. ⺠Dependences H(P) for P ; 0 are useful for study of thermally stimulated transition.
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Authors
Bohdan Andriyevsky,