TY  - JOUR
AU  - Gonzalez Szwacki, Nevill
AU  - Fabrykiewicz, Piotr
AU  - Sosnowska, Izabela
AU  - Fauth, François
AU  - Suard, Emmanuelle
AU  - Przeniosło, Radosław
TI  - Orthorhombic Symmetry and Anisotropic Properties of Rutile TiO$_2$
JO  - The journal of physical chemistry / C
VL  - 127
IS  - 38
SN  - 1932-7447
CY  - Washington, DC
PB  - American Chemical Society
M1  - FZJ-2023-04640
SP  - 19240 - 19249
PY  - 2023
AB  - 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$_2$.
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:001068465800001
DO  - DOI:10.1021/acs.jpcc.3c04573
UR  - https://juser.fz-juelich.de/record/1018244
ER  -