First-principles determination of the dynamical properties of Pb 2MgTeO 6

Razvan Caracas, Xavier Gonze

Research output: Contribution to journalArticlepeer-review

2 Citations (Scopus)


We address the incommensurate instability in Pb 2MgTeO 6 from first-principles calculations. For this purpose, we study the phonon dispersion relations for the high-temperature cubic and low-temperature average rhombohedral polymorphs of Pb 2MgTeO 6 and we discuss the instabilities in the different phases. We find an incommensurate instability in the low-temperature rhombohedral phase situated within the (110) plane whose position disagrees with the published interpretation of experimental data. In order to reduce this disagreement, we perform a reinterpretation of the experimental electron diffraction pattern, and also compare experimental and theoretical Raman spectra, with only partial success. We finally determine the interatomic force constants, and compare them with those of other perovskites.

Original languageEnglish
Article number054101
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number5
Publication statusPublished - Feb 2005
Externally publishedYes


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