| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1564497 | Computational Materials Science | 2006 | 5 Pages |
Abstract
Energies and lattice dynamics of cubic and hexagonal phases of RbMnCl3 crystal have been calculated non-empirically within a modified Gordon-Kim model. At normal pressure the crystal has been demonstrated to have a six-layer hexagonal structure. Above 1.1Â GPa RbMnCl3 is found to transform into the cubic phase. Calculated lattice vibrational frequencies are compared with available experimental data.
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Authors
A.N. Vtyurin, S.V. Goryainov, N.G. Zamkova, V.I. Zinenko, A.S. Krylov, S.N. Krylova,