Oxidation and magnetic states of chalcopyrite CuFeS2: a first principles calculation
The ground state band structure, magnetic moments, charges and population numbers of electronic shells of Cu and Fe atoms have been calculated for chalcopyrite CuFeS2 using density functional theory. The comparison between our calculation results and experimental data (X ray photoemission, X ray abs...
| Main Authors: | , , , , , |
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| Format: | Journal Article |
| Published: |
M A I K Nauka - Interperiodica
2014
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| Online Access: | http://hdl.handle.net/20.500.11937/26583 |
| _version_ | 1848752028081192960 |
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| author | Klekovkina, V. Gainov, R. Vagizov, F. Dooglav, A. Golovanevskiy, Vladimir Pen'kov, I. |
| author_facet | Klekovkina, V. Gainov, R. Vagizov, F. Dooglav, A. Golovanevskiy, Vladimir Pen'kov, I. |
| author_sort | Klekovkina, V. |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | The ground state band structure, magnetic moments, charges and population numbers of electronic shells of Cu and Fe atoms have been calculated for chalcopyrite CuFeS2 using density functional theory. The comparison between our calculation results and experimental data (X ray photoemission, X ray absorption and neutron diffraction spectroscopy) has been made. Our calculations predict a formal oxidation state for chalcopyrite as Cu1+Fe3+S. However, the assignment of formal valence state to transition metal atoms appears to be oversimplified. It is anticipated that the valence state can be confirmed experimentally by nuclear magnetic and nuclear quadrupole resonance and Mössbauer spectroscopy methods. |
| first_indexed | 2025-11-14T08:02:06Z |
| format | Journal Article |
| id | curtin-20.500.11937-26583 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T08:02:06Z |
| publishDate | 2014 |
| publisher | M A I K Nauka - Interperiodica |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-265832019-02-19T05:35:40Z Oxidation and magnetic states of chalcopyrite CuFeS2: a first principles calculation Klekovkina, V. Gainov, R. Vagizov, F. Dooglav, A. Golovanevskiy, Vladimir Pen'kov, I. The ground state band structure, magnetic moments, charges and population numbers of electronic shells of Cu and Fe atoms have been calculated for chalcopyrite CuFeS2 using density functional theory. The comparison between our calculation results and experimental data (X ray photoemission, X ray absorption and neutron diffraction spectroscopy) has been made. Our calculations predict a formal oxidation state for chalcopyrite as Cu1+Fe3+S. However, the assignment of formal valence state to transition metal atoms appears to be oversimplified. It is anticipated that the valence state can be confirmed experimentally by nuclear magnetic and nuclear quadrupole resonance and Mössbauer spectroscopy methods. 2014 Journal Article http://hdl.handle.net/20.500.11937/26583 10.1134/S0030400X14060149 M A I K Nauka - Interperiodica fulltext |
| spellingShingle | Klekovkina, V. Gainov, R. Vagizov, F. Dooglav, A. Golovanevskiy, Vladimir Pen'kov, I. Oxidation and magnetic states of chalcopyrite CuFeS2: a first principles calculation |
| title | Oxidation and magnetic states of chalcopyrite CuFeS2: a first principles calculation |
| title_full | Oxidation and magnetic states of chalcopyrite CuFeS2: a first principles calculation |
| title_fullStr | Oxidation and magnetic states of chalcopyrite CuFeS2: a first principles calculation |
| title_full_unstemmed | Oxidation and magnetic states of chalcopyrite CuFeS2: a first principles calculation |
| title_short | Oxidation and magnetic states of chalcopyrite CuFeS2: a first principles calculation |
| title_sort | oxidation and magnetic states of chalcopyrite cufes2: a first principles calculation |
| url | http://hdl.handle.net/20.500.11937/26583 |