A systematic DFT study of structure and electronic properties of titanium dioxide
<p dir="ltr">DFT functionals are of paramount importance for an accurate electronic and structural description of transition metal systems. In this work, a systematic analysis using some well‐known and commonly used DFT functionals is performed. A comparison of the structural and ene...
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| مؤلفون آخرون: | , , , , , |
| منشور في: |
2024
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| _version_ | 1864513542678380544 |
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| author | Asma Marzouk (1980166) |
| author2 | Konstantinos D. Papavasileiou (1471420) Loukas D. Peristeras (4926331) Leendert Bezemer (21841784) Alexander P. van Bavel (8408541) Prathamesh M. Shenai (21841787) Ioannis G. Economou (559797) |
| author2_role | author author author author author author |
| author_facet | Asma Marzouk (1980166) Konstantinos D. Papavasileiou (1471420) Loukas D. Peristeras (4926331) Leendert Bezemer (21841784) Alexander P. van Bavel (8408541) Prathamesh M. Shenai (21841787) Ioannis G. Economou (559797) |
| author_role | author |
| dc.creator.none.fl_str_mv | Asma Marzouk (1980166) Konstantinos D. Papavasileiou (1471420) Loukas D. Peristeras (4926331) Leendert Bezemer (21841784) Alexander P. van Bavel (8408541) Prathamesh M. Shenai (21841787) Ioannis G. Economou (559797) |
| dc.date.none.fl_str_mv | 2024-05-24T09:00:00Z |
| dc.identifier.none.fl_str_mv | 10.1002/jcc.27376 |
| dc.relation.none.fl_str_mv | https://figshare.com/articles/journal_contribution/A_systematic_DFT_study_of_structure_and_electronic_properties_of_titanium_dioxide/29715272 |
| dc.rights.none.fl_str_mv | CC BY 4.0 info:eu-repo/semantics/openAccess |
| dc.subject.none.fl_str_mv | Chemical sciences Physical chemistry Engineering Materials engineering anatase (101) surface bulk material density functional theory electronic properties rutile (110) surface titanium dioxide |
| dc.title.none.fl_str_mv | A systematic DFT study of structure and electronic properties of titanium dioxide |
| dc.type.none.fl_str_mv | Text Journal contribution info:eu-repo/semantics/publishedVersion text contribution to journal |
| description | <p dir="ltr">DFT functionals are of paramount importance for an accurate electronic and structural description of transition metal systems. In this work, a systematic analysis using some well‐known and commonly used DFT functionals is performed. A comparison of the structural and energetic parameters calculated with the available experimental data is made in order to find the adequate functional for an accurate description of the TiO<sub>2</sub> bulk and surface of both anatase and rutile structures. In the absence of experimental data on the surface energy, the theoretical predictions obtained using the high‐accuracy HSE06 functional were used as a reference to compare against the surface energy values calculated with the other DFT functionals. A clear improvement in the electronic description of both anatase and rutile was observed by introducing the <i>Hubbard</i> <i>U</i> correction term to PBE, PW91, and OptPBE functionals. The OptPBE‐<i>U4</i> functional was found to offer a good compromise between accurately describing the structural and electronic properties of titania.</p><h2>Other Information</h2><p dir="ltr">Published in: Journal of Computational Chemistry<br>License: <a href="http://creativecommons.org/licenses/by/4.0/" target="_blank">http://creativecommons.org/licenses/by/4.0/</a><br>See article on publisher's website: <a href="https://dx.doi.org/10.1002/jcc.27376" target="_blank">https://dx.doi.org/10.1002/jcc.27376</a></p> |
| eu_rights_str_mv | openAccess |
| id | Manara2_5faec57317f5906b8f2e7df2ea51b053 |
| identifier_str_mv | 10.1002/jcc.27376 |
| network_acronym_str | Manara2 |
| network_name_str | Manara2 |
| oai_identifier_str | oai:figshare.com:article/29715272 |
| publishDate | 2024 |
| repository.mail.fl_str_mv | |
| repository.name.fl_str_mv | |
| repository_id_str | |
| rights_invalid_str_mv | CC BY 4.0 |
| spelling | A systematic DFT study of structure and electronic properties of titanium dioxideAsma Marzouk (1980166)Konstantinos D. Papavasileiou (1471420)Loukas D. Peristeras (4926331)Leendert Bezemer (21841784)Alexander P. van Bavel (8408541)Prathamesh M. Shenai (21841787)Ioannis G. Economou (559797)Chemical sciencesPhysical chemistryEngineeringMaterials engineeringanatase (101) surfacebulk materialdensity functional theoryelectronic propertiesrutile (110) surfacetitanium dioxide<p dir="ltr">DFT functionals are of paramount importance for an accurate electronic and structural description of transition metal systems. In this work, a systematic analysis using some well‐known and commonly used DFT functionals is performed. A comparison of the structural and energetic parameters calculated with the available experimental data is made in order to find the adequate functional for an accurate description of the TiO<sub>2</sub> bulk and surface of both anatase and rutile structures. In the absence of experimental data on the surface energy, the theoretical predictions obtained using the high‐accuracy HSE06 functional were used as a reference to compare against the surface energy values calculated with the other DFT functionals. A clear improvement in the electronic description of both anatase and rutile was observed by introducing the <i>Hubbard</i> <i>U</i> correction term to PBE, PW91, and OptPBE functionals. The OptPBE‐<i>U4</i> functional was found to offer a good compromise between accurately describing the structural and electronic properties of titania.</p><h2>Other Information</h2><p dir="ltr">Published in: Journal of Computational Chemistry<br>License: <a href="http://creativecommons.org/licenses/by/4.0/" target="_blank">http://creativecommons.org/licenses/by/4.0/</a><br>See article on publisher's website: <a href="https://dx.doi.org/10.1002/jcc.27376" target="_blank">https://dx.doi.org/10.1002/jcc.27376</a></p>2024-05-24T09:00:00ZTextJournal contributioninfo:eu-repo/semantics/publishedVersiontextcontribution to journal10.1002/jcc.27376https://figshare.com/articles/journal_contribution/A_systematic_DFT_study_of_structure_and_electronic_properties_of_titanium_dioxide/29715272CC BY 4.0info:eu-repo/semantics/openAccessoai:figshare.com:article/297152722024-05-24T09:00:00Z |
| spellingShingle | A systematic DFT study of structure and electronic properties of titanium dioxide Asma Marzouk (1980166) Chemical sciences Physical chemistry Engineering Materials engineering anatase (101) surface bulk material density functional theory electronic properties rutile (110) surface titanium dioxide |
| status_str | publishedVersion |
| title | A systematic DFT study of structure and electronic properties of titanium dioxide |
| title_full | A systematic DFT study of structure and electronic properties of titanium dioxide |
| title_fullStr | A systematic DFT study of structure and electronic properties of titanium dioxide |
| title_full_unstemmed | A systematic DFT study of structure and electronic properties of titanium dioxide |
| title_short | A systematic DFT study of structure and electronic properties of titanium dioxide |
| title_sort | A systematic DFT study of structure and electronic properties of titanium dioxide |
| topic | Chemical sciences Physical chemistry Engineering Materials engineering anatase (101) surface bulk material density functional theory electronic properties rutile (110) surface titanium dioxide |