Ab initio study of the vibrational properties of crystalline TeO2: The alpha, beta, and gamma phases
Based on density functional perturbation theory, we have studied the vibrational properties of three crystalline phases of tellurium dioxide: paratellurite alpha-TeO2, tellurite beta-TeO2, and the new phase gamma-TeO2, recently identified experimentally. Calculated Raman and IR spectra are in good a...
| Egile Nagusiak: | , , |
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| Formatua: | Journal article |
| Hizkuntza: | English |
| Argitaratua: |
2008
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| _version_ | 1826265850297974784 |
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| author | Ceriotti, M Pietrucci, F Bernasconi, M |
| author_facet | Ceriotti, M Pietrucci, F Bernasconi, M |
| author_sort | Ceriotti, M |
| collection | OXFORD |
| description | Based on density functional perturbation theory, we have studied the vibrational properties of three crystalline phases of tellurium dioxide: paratellurite alpha-TeO2, tellurite beta-TeO2, and the new phase gamma-TeO2, recently identified experimentally. Calculated Raman and IR spectra are in good agreement with available experimental data. The vibrational spectra of alpha- and beta-TeO2 can be interpreted in terms of vibrations of TeO2 molecular units. |
| first_indexed | 2024-03-06T20:30:05Z |
| format | Journal article |
| id | oxford-uuid:30bd1f27-2c7e-4dd9-bd17-6b03c68d19d3 |
| institution | University of Oxford |
| language | English |
| last_indexed | 2024-03-06T20:30:05Z |
| publishDate | 2008 |
| record_format | dspace |
| spelling | oxford-uuid:30bd1f27-2c7e-4dd9-bd17-6b03c68d19d32022-03-26T13:03:26ZAb initio study of the vibrational properties of crystalline TeO2: The alpha, beta, and gamma phasesJournal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:30bd1f27-2c7e-4dd9-bd17-6b03c68d19d3EnglishSymplectic Elements at Oxford2008Ceriotti, MPietrucci, FBernasconi, MBased on density functional perturbation theory, we have studied the vibrational properties of three crystalline phases of tellurium dioxide: paratellurite alpha-TeO2, tellurite beta-TeO2, and the new phase gamma-TeO2, recently identified experimentally. Calculated Raman and IR spectra are in good agreement with available experimental data. The vibrational spectra of alpha- and beta-TeO2 can be interpreted in terms of vibrations of TeO2 molecular units. |
| spellingShingle | Ceriotti, M Pietrucci, F Bernasconi, M Ab initio study of the vibrational properties of crystalline TeO2: The alpha, beta, and gamma phases |
| title | Ab initio study of the vibrational properties of crystalline TeO2: The
alpha, beta, and gamma phases |
| title_full | Ab initio study of the vibrational properties of crystalline TeO2: The
alpha, beta, and gamma phases |
| title_fullStr | Ab initio study of the vibrational properties of crystalline TeO2: The
alpha, beta, and gamma phases |
| title_full_unstemmed | Ab initio study of the vibrational properties of crystalline TeO2: The
alpha, beta, and gamma phases |
| title_short | Ab initio study of the vibrational properties of crystalline TeO2: The
alpha, beta, and gamma phases |
| title_sort | ab initio study of the vibrational properties of crystalline teo2 the alpha beta and gamma phases |
| work_keys_str_mv | AT ceriottim abinitiostudyofthevibrationalpropertiesofcrystallineteo2thealphabetaandgammaphases AT pietruccif abinitiostudyofthevibrationalpropertiesofcrystallineteo2thealphabetaandgammaphases AT bernasconim abinitiostudyofthevibrationalpropertiesofcrystallineteo2thealphabetaandgammaphases |