Calculation of the optical phonons in ordered Ba2MgWO6 perovskite using short-range force field model.
RODRIGUES, J. E.; BEZERRA, D. M.; HERNANDES, Antônio Carlos.
RODRIGUES, J. E.; BEZERRA, D. M.; HERNANDES, Antônio Carlos.
 Abstract: Ba2MgWO6 is a double perovskite tungstate presenting a cubic structure with cubic space group O5 h. This B-site ordered system has potential applications as microwave ceramics in communication systems. Here, we present our results on the lattice dynamics calculations using short-range force field model to describe both Raman (A1g ? Eg ? 2F2g) and infrared (4F1u) optical phonons at G-point of the Brillouin zone in Ba2MgWO6 perovskite. Short-range interactions were parameterized through four stretching and three bending force constants in light of the Wilson's GF-matrix method. Satisfactory agreement between experimental and calculated vibrational data was found. We have used the potential energy distribution (PED) coefficients to determine the contribution of each force constant to the optical modes. The PED analysis elucidates that the W atom has a nonnegligible contribution in describing both A1g breathing and Last-type (F1u) modes. Such a modeling provided insights into vibrational modes, enabling correlation between optical phonons, disorder effects, and physical properties for applications. | |
| Journal of Raman Spectroscopy |
| v. 49, n. 11, p. 1822-1829 - Ano: 2018 |
| Fator de Impacto: 2,879 |
| http://dx.doi.org/10.1002/jrs.5460 |  @article={002912037,author = {RODRIGUES, J. E.; BEZERRA, D. M.; HERNANDES, Antônio Carlos.},title={Calculation of the optical phonons in ordered Ba2MgWO6 perovskite using short-range force field model},journal={Journal of Raman Spectroscopy},note={v. 49, n. 11, p. 1822-1829},year={2018}} |