Ab initio calculation of spin fluctuation spectra using time-dependent density functional perturbation theory, plane waves, and pseudopotentials
We present an implementation of time-dependent density functional perturbation theory for spin fluctuations, based on plane waves and pseudopotentials. We compute the dynamic spin susceptibility self-consistently by solving the time-dependent Sternheimer equation, within the adiabatic local density...
| Hlavní autoři: | , , , |
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| Médium: | Journal article |
| Vydáno: |
American Physical Society
2018
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| _version_ | 1826285196307070976 |
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| author | Cao, K Lambert, H Radaelli, PG Giustino, F |
| author_facet | Cao, K Lambert, H Radaelli, PG Giustino, F |
| author_sort | Cao, K |
| collection | OXFORD |
| description | We present an implementation of time-dependent density functional perturbation theory for spin fluctuations, based on plane waves and pseudopotentials. We compute the dynamic spin susceptibility self-consistently by solving the time-dependent Sternheimer equation, within the adiabatic local density approximation to the exchange and correlation kernel. We demonstrate our implementation by calculating the spin susceptibility of representative elemental transition metals, namely bcc Fe, fcc Ni, and bcc Cr. The calculated magnon dispersion relations of Fe and Ni are in agreement with previous work. The calculated spin susceptibility of Cr exhibits a soft-paramagnon instability, indicating the tendency of the Cr spins to condense in an incommensurate spin density wave phase, in agreement with experiment. |
| first_indexed | 2024-03-07T01:25:13Z |
| format | Journal article |
| id | oxford-uuid:91bc62a3-f74b-470d-a3a0-8d33b322b0e7 |
| institution | University of Oxford |
| last_indexed | 2024-03-07T01:25:13Z |
| publishDate | 2018 |
| publisher | American Physical Society |
| record_format | dspace |
| spelling | oxford-uuid:91bc62a3-f74b-470d-a3a0-8d33b322b0e72022-03-26T23:20:43ZAb initio calculation of spin fluctuation spectra using time-dependent density functional perturbation theory, plane waves, and pseudopotentialsJournal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:91bc62a3-f74b-470d-a3a0-8d33b322b0e7Symplectic Elements at OxfordAmerican Physical Society2018Cao, KLambert, HRadaelli, PGGiustino, FWe present an implementation of time-dependent density functional perturbation theory for spin fluctuations, based on plane waves and pseudopotentials. We compute the dynamic spin susceptibility self-consistently by solving the time-dependent Sternheimer equation, within the adiabatic local density approximation to the exchange and correlation kernel. We demonstrate our implementation by calculating the spin susceptibility of representative elemental transition metals, namely bcc Fe, fcc Ni, and bcc Cr. The calculated magnon dispersion relations of Fe and Ni are in agreement with previous work. The calculated spin susceptibility of Cr exhibits a soft-paramagnon instability, indicating the tendency of the Cr spins to condense in an incommensurate spin density wave phase, in agreement with experiment. |
| spellingShingle | Cao, K Lambert, H Radaelli, PG Giustino, F Ab initio calculation of spin fluctuation spectra using time-dependent density functional perturbation theory, plane waves, and pseudopotentials |
| title | Ab initio calculation of spin fluctuation spectra using time-dependent density functional perturbation theory, plane waves, and pseudopotentials |
| title_full | Ab initio calculation of spin fluctuation spectra using time-dependent density functional perturbation theory, plane waves, and pseudopotentials |
| title_fullStr | Ab initio calculation of spin fluctuation spectra using time-dependent density functional perturbation theory, plane waves, and pseudopotentials |
| title_full_unstemmed | Ab initio calculation of spin fluctuation spectra using time-dependent density functional perturbation theory, plane waves, and pseudopotentials |
| title_short | Ab initio calculation of spin fluctuation spectra using time-dependent density functional perturbation theory, plane waves, and pseudopotentials |
| title_sort | ab initio calculation of spin fluctuation spectra using time dependent density functional perturbation theory plane waves and pseudopotentials |
| work_keys_str_mv | AT caok abinitiocalculationofspinfluctuationspectrausingtimedependentdensityfunctionalperturbationtheoryplanewavesandpseudopotentials AT lamberth abinitiocalculationofspinfluctuationspectrausingtimedependentdensityfunctionalperturbationtheoryplanewavesandpseudopotentials AT radaellipg abinitiocalculationofspinfluctuationspectrausingtimedependentdensityfunctionalperturbationtheoryplanewavesandpseudopotentials AT giustinof abinitiocalculationofspinfluctuationspectrausingtimedependentdensityfunctionalperturbationtheoryplanewavesandpseudopotentials |