Hauptseite > Publikationsdatenbank > Orthorhombic Symmetry and Anisotropic Properties of Rutile TiO$_2$ > print

001     1018244
005     20240116084324.0
024 7 _ |a 10.1021/acs.jpcc.3c04573
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024 7 _ |a 1932-7447
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024 7 _ |a 1932-7455
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024 7 _ |a 10.34734/FZJ-2023-04640
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037 _ _ |a FZJ-2023-04640
041 _ _ |a English
082 _ _ |a 530
100 1 _ |a Gonzalez Szwacki, Nevill
|0 0000-0002-0518-844X
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245 _ _ |a Orthorhombic Symmetry and Anisotropic Properties of Rutile TiO$_2$
260 _ _ |a Washington, DC
|c 2023
|b American Chemical Society
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520 _ _ |a The symmetry of the material is an important factor determining its properties. In this work, we demonstrate both experimentally and by numerical simulations that the actual symmetry of the rutile phase of TiO$_2$ is orthorhombic, described with space group $Pnnm$, in contrast to what it is commonly believed that rutile TiO$_2$ has a tetragonal symmetry, described with space group $P4_2/mnm$. We present very precise first-principles calculations for the determination of the structural properties of rutile TiO$_2$ and highlight the relevance of using the revised regularized SCAN meta-GGA density functional for the interpretation and analysis of neutron and synchrotron radiation diffraction measurements. The lowering of the symmetry has a small but not negligible influence on the elastic, vibrational, and optical properties of rutile TiO$_2$.
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700 1 _ |a Fabrykiewicz, Piotr
|0 P:(DE-Juel1)201780
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700 1 _ |a Sosnowska, Izabela
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700 1 _ |a Fauth, François
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700 1 _ |a Suard, Emmanuelle
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700 1 _ |a Przeniosło, Radosław
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773 _ _ |a 10.1021/acs.jpcc.3c04573
|g Vol. 127, no. 38, p. 19240 - 19249
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|t The journal of physical chemistry / C
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|y 2023
|x 1932-7447
856 4 _ |u https://juser.fz-juelich.de/record/1018244/files/J%20Phys%20Chem%20C127%20%282023%29%2019240-19249.pdf
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