001018244 001__ 1018244
001018244 005__ 20240116084324.0
001018244 0247_ $$2doi$$a10.1021/acs.jpcc.3c04573
001018244 0247_ $$2ISSN$$a1932-7447
001018244 0247_ $$2ISSN$$a1932-7455
001018244 0247_ $$2datacite_doi$$a10.34734/FZJ-2023-04640
001018244 0247_ $$2WOS$$aWOS:001068465800001
001018244 037__ $$aFZJ-2023-04640
001018244 041__ $$aEnglish
001018244 082__ $$a530
001018244 1001_ $$00000-0002-0518-844X$$aGonzalez Szwacki, Nevill$$b0$$eCorresponding author
001018244 245__ $$aOrthorhombic Symmetry and Anisotropic Properties of Rutile TiO$_2$
001018244 260__ $$aWashington, DC$$bAmerican Chemical Society$$c2023
001018244 3367_ $$2DRIVER$$aarticle
001018244 3367_ $$2DataCite$$aOutput Types/Journal article
001018244 3367_ $$0PUB:(DE-HGF)16$$2PUB:(DE-HGF)$$aJournal Article$$bjournal$$mjournal$$s1702973526_15196
001018244 3367_ $$2BibTeX$$aARTICLE
001018244 3367_ $$2ORCID$$aJOURNAL_ARTICLE
001018244 3367_ $$00$$2EndNote$$aJournal Article
001018244 520__ $$aThe symmetry of the material is an important factor determining its properties. In this work, we demonstrate both experimentally and by numerical simulations that the actual symmetry of the rutile phase of TiO$_2$ is orthorhombic, described with space group $Pnnm$, in contrast to what it is commonly believed that rutile TiO$_2$ has a tetragonal symmetry, described with space group $P4_2/mnm$. We present very precise first-principles calculations for the determination of the structural properties of rutile TiO$_2$ and highlight the relevance of using the revised regularized SCAN meta-GGA density functional for the interpretation and analysis of neutron and synchrotron radiation diffraction measurements. The lowering of the symmetry has a small but not negligible influence on the elastic, vibrational, and optical properties of rutile TiO$_2$.
001018244 536__ $$0G:(DE-HGF)POF4-6G4$$a6G4 - Jülich Centre for Neutron Research (JCNS) (FZJ) (POF4-6G4)$$cPOF4-6G4$$fPOF IV$$x0
001018244 536__ $$0G:(DE-HGF)POF4-632$$a632 - Materials – Quantum, Complex and Functional Materials (POF4-632)$$cPOF4-632$$fPOF IV$$x1
001018244 588__ $$aDataset connected to CrossRef, Journals: juser.fz-juelich.de
001018244 65027 $$0V:(DE-MLZ)SciArea-240$$2V:(DE-HGF)$$aCrystallography$$x0
001018244 65027 $$0V:(DE-MLZ)SciArea-110$$2V:(DE-HGF)$$aChemistry$$x1
001018244 65027 $$0V:(DE-MLZ)SciArea-120$$2V:(DE-HGF)$$aCondensed Matter Physics$$x2
001018244 65027 $$0V:(DE-MLZ)SciArea-180$$2V:(DE-HGF)$$aMaterials Science$$x3
001018244 65017 $$0V:(DE-MLZ)GC-1603-2016$$2V:(DE-HGF)$$aChemical Reactions and Advanced Materials$$x0
001018244 693__ $$0EXP:(DE-MLZ)External-20140101$$5EXP:(DE-MLZ)External-20140101$$eMeasurement at external facility$$x0
001018244 7001_ $$0P:(DE-Juel1)201780$$aFabrykiewicz, Piotr$$b1
001018244 7001_ $$00000-0002-1574-7225$$aSosnowska, Izabela$$b2
001018244 7001_ $$00000-0001-9465-3106$$aFauth, François$$b3
001018244 7001_ $$00000-0001-5966-5929$$aSuard, Emmanuelle$$b4
001018244 7001_ $$00000-0002-7550-6976$$aPrzeniosło, Radosław$$b5
001018244 773__ $$0PERI:(DE-600)2256522-X$$a10.1021/acs.jpcc.3c04573$$gVol. 127, no. 38, p. 19240 - 19249$$n38$$p19240 - 19249$$tThe journal of physical chemistry / C$$v127$$x1932-7447$$y2023
001018244 8564_ $$uhttps://juser.fz-juelich.de/record/1018244/files/J%20Phys%20Chem%20C127%20%282023%29%2019240-19249.pdf$$yOpenAccess
001018244 909CO $$ooai:juser.fz-juelich.de:1018244$$pdnbdelivery$$pVDB$$pVDB:MLZ$$pdriver$$popen_access$$popenaire
001018244 9101_ $$0I:(DE-HGF)0$$60000-0002-0518-844X$$a University of Warsaw$$b0
001018244 9101_ $$0I:(DE-588b)36225-6$$6P:(DE-Juel1)201780$$aRWTH Aachen$$b1$$kRWTH
001018244 9101_ $$0I:(DE-588b)5008462-8$$6P:(DE-Juel1)201780$$aForschungszentrum Jülich$$b1$$kFZJ
001018244 9101_ $$0I:(DE-588b)4597118-3$$6P:(DE-Juel1)201780$$aHeinz Maier-Leibnitz Zentrum$$b1$$kMLZ
001018244 9101_ $$0I:(DE-HGF)0$$6P:(DE-Juel1)201780$$a University of Warsaw$$b1
001018244 9101_ $$0I:(DE-HGF)0$$60000-0002-1574-7225$$a University of Warsaw$$b2
001018244 9101_ $$0I:(DE-HGF)0$$60000-0001-9465-3106$$a CELLS-ALBA$$b3
001018244 9101_ $$0I:(DE-HGF)0$$60000-0001-5966-5929$$a Institut Laue-Langevin$$b4
001018244 9101_ $$0I:(DE-HGF)0$$60000-0002-7550-6976$$a University of Warsaw$$b5
001018244 9131_ $$0G:(DE-HGF)POF4-6G4$$1G:(DE-HGF)POF4-6G0$$2G:(DE-HGF)POF4-600$$3G:(DE-HGF)POF4$$4G:(DE-HGF)POF$$aDE-HGF$$bForschungsbereich Materie$$lGroßgeräte: Materie$$vJülich Centre for Neutron Research (JCNS) (FZJ)$$x0
001018244 9131_ $$0G:(DE-HGF)POF4-632$$1G:(DE-HGF)POF4-630$$2G:(DE-HGF)POF4-600$$3G:(DE-HGF)POF4$$4G:(DE-HGF)POF$$aDE-HGF$$bForschungsbereich Materie$$lVon Materie zu Materialien und Leben$$vMaterials – Quantum, Complex and Functional Materials$$x1
001018244 9141_ $$y2023
001018244 915__ $$0StatID:(DE-HGF)0510$$2StatID$$aOpenAccess
001018244 915__ $$0LIC:(DE-HGF)CCBY4$$2HGFVOC$$aCreative Commons Attribution CC BY 4.0
001018244 915__ $$0StatID:(DE-HGF)0200$$2StatID$$aDBCoverage$$bSCOPUS$$d2023-10-25
001018244 915__ $$0StatID:(DE-HGF)0300$$2StatID$$aDBCoverage$$bMedline$$d2023-10-25
001018244 915__ $$0StatID:(DE-HGF)0199$$2StatID$$aDBCoverage$$bClarivate Analytics Master Journal List$$d2023-10-25
001018244 915__ $$0StatID:(DE-HGF)0150$$2StatID$$aDBCoverage$$bWeb of Science Core Collection$$d2023-10-25
001018244 915__ $$0StatID:(DE-HGF)1150$$2StatID$$aDBCoverage$$bCurrent Contents - Physical, Chemical and Earth Sciences$$d2023-10-25
001018244 920__ $$lyes
001018244 9201_ $$0I:(DE-Juel1)JCNS-FRM-II-20110218$$kJCNS-FRM-II$$lJCNS-FRM-II$$x0
001018244 9201_ $$0I:(DE-82)080009_20140620$$kJARA-FIT$$lJARA-FIT$$x1
001018244 9201_ $$0I:(DE-Juel1)JCNS-2-20110106$$kJCNS-2$$lStreumethoden$$x2
001018244 9201_ $$0I:(DE-588b)4597118-3$$kMLZ$$lHeinz Maier-Leibnitz Zentrum$$x3
001018244 9201_ $$0I:(DE-Juel1)JCNS-4-20201012$$kJCNS-4$$lJCNS-4$$x4
001018244 980__ $$ajournal
001018244 980__ $$aVDB
001018244 980__ $$aI:(DE-Juel1)JCNS-FRM-II-20110218
001018244 980__ $$aI:(DE-82)080009_20140620
001018244 980__ $$aI:(DE-Juel1)JCNS-2-20110106
001018244 980__ $$aI:(DE-588b)4597118-3
001018244 980__ $$aI:(DE-Juel1)JCNS-4-20201012
001018244 980__ $$aUNRESTRICTED
001018244 9801_ $$aFullTexts