Orthorhombic Symmetry and Anisotropic Properties of Rutile TiO$_2$

Gonzalez Szwacki, Nevill; Przeniosło, Radosław; Suard, Emmanuelle; Sosnowska, Izabela; Fauth, François; Fabrykiewicz, Piotr

doi:10.1021/acs.jpcc.3c04573

Journal Article

FZJ-2023-04640

Orthorhombic Symmetry and Anisotropic Properties of Rutile TiO$_2$

Gonzalez Szwacki, N. (Corresponding author) ; Fabrykiewicz, P.MLZ*RWTH*FZJ* ; Sosnowska, I. ; Fauth, F. ; Suard, E. ; Przeniosło, R.

2023
American Chemical Society Washington, DC

The journal of physical chemistry / C 127(38), 19240 - 19249 (2023) [10.1021/acs.jpcc.3c04573]

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Please use a persistent id in citations: doi:10.1021/acs.jpcc.3c04573 doi:10.34734/FZJ-2023-04640

Abstract: 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$_2$.

Keyword(s): Chemical Reactions and Advanced Materials (1st) ; Crystallography (2nd) ; Chemistry (2nd) ; Condensed Matter Physics (2nd) ; Materials Science (2nd)