期刊
JOURNAL OF PHYSICS-CONDENSED MATTER
卷 30, 期 48, 页码 -出版社
IOP PUBLISHING LTD
DOI: 10.1088/1361-648X/aae803
关键词
ilmenite; Raman spectroscopy; factor group analysis; inversion operation; CdTiO3; density functional theory
资金
- Brazilian funding agency: CAPES [787027/2013, 8881.068492/2014-01]
- Brazilian funding agency: CNPq [150936/2017-6]
- Brazilian funding agency: FAPESP [2013/07793-6, 2013/07296-2, 2016/07476-9]
ATiO(3)-type materials may exist in two different crystalline forms: the perovskite and ilmenite. While many papers have devoted their attention to evaluating the structural properties of the perovskite phase, the structural stability of the ilmenite one still remains unsolved. Here, we present our results based on the lattice dynamics and first-principles calculations (density functional theory) of the CdTiO3 ilmenite phase, which are confronted with experimental data obtained through micro Raman spectroscopy that is a very good tool to probe the local crystal structure. Additional Raman bands, which are not foreseen from group-theory for the ilmenite rhombohedral structure, appeared in both low temperature (under vacuum condition) and high-pressure (at room temperature) spectra. The behavior can be explained by considering the local loss of inversion symmetry operation which reduces the overall space group from R (3) over bar (C-3i(2)) to R3 (C-3(4)). Our results can also be extended to other ilmenite-type compositions.
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