First-principles determination of the dynamical properties of Pb2MgTeO6

Caracas, Razvan;Gonze, Xavier
(2005) Physical review. B, Condensed matter and materials physics — Vol. 71, n° 5, p. 54101 (2005)

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We address the incommensurate instability in Pb2MgTeO6 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 Pb2MgTeO6 and we discuss the instabilities in the different phases. We find an incommensurate instability in the low-temperature rhombohedral phase situated within the s110d 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.
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Caracas, R., & Gonze, X. (2005). First-principles determination of the dynamical properties of Pb2MgTeO6. Physical review. B, Condensed matter and materials physics, 71(5), 54101. https://doi.org/10.1103/PhysRevB.71.054101 (Original work published 2005)