Choudhury, Narayani ; Chaplot, S. L. ; Rao, K. R. (1986) Phonon density of states, free energy, and anharmonicity of LiKSO4 Physical Review B: Condensed Matter and Materials Physics, 33 (12). pp. 8607-8614. ISSN 1098-0121
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Official URL: http://prb.aps.org/abstract/PRB/v33/i12/p8607_1
Related URL: http://dx.doi.org/10.1103/PhysRevB.33.8607
Abstract
LiKSO4 has been investigated extensively by a variety of techniques recently. The phonon density of states of this material is now calculated for its two phases P63 (C66) and P31c (C3v4) using the rigid molecular-ion model within the external mode formulation. The partial density of states associated with translations of each species of atoms and translations and rotations of the "molecules" SO4-2 are individually derived in the two phases. The free-energy difference and vibrational energy for the two phases are also evaluated. We have also analyzed the anharmonic behavior in the system at q≅ 0, using perturbation theory in order to understand its role in the rotational dynamics of SO4-2 ions.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to The American Physical Society. |
| ID Code: | 34575 |
| Deposited On: | 11 May 2011 10:05 |
| Last Modified: | 11 May 2011 10:05 |
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