| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5394996 | Computational and Theoretical Chemistry | 2011 | 8 Pages |
Abstract
⺠An ab initio study of structural and vibrational properties of AgGaO2 and CuGaO2. ⺠Calculations within the density functional theory and linear response formalism. ⺠Structural properties of AgGaO2 and CuGaO2 in very good agreement. ⺠Zone centre phonons in CuGaO2 are in excellent agreement with experiment. ⺠Calculations predict dynamical instability due to phase transition in AgGaO2.
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Authors
S. Kumar, H.C. Gupta,