Electronic correlations at the α-γ structural phase transition in paramagnetic iron
We compute the equilibrium crystal structure and phase stability of iron at the α(bcc)-γ(fcc) phase transition as a function of temperature, by employing a combination of ab initio methods for calculating electronic band structures and dynamical mean-field theory. The magnetic correlation energy is...
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| Veröffentlicht in: | Physical review letters 2011-03, Vol.106 (10), p.106405-106405, Article 106405 |
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| container_end_page | 106405 |
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| container_issue | 10 |
| container_start_page | 106405 |
| container_title | Physical review letters |
| container_volume | 106 |
| creator | Leonov, I Poteryaev, A I Anisimov, V I Vollhardt, D |
| description | We compute the equilibrium crystal structure and phase stability of iron at the α(bcc)-γ(fcc) phase transition as a function of temperature, by employing a combination of ab initio methods for calculating electronic band structures and dynamical mean-field theory. The magnetic correlation energy is found to be an essential driving force behind the α-γ structural phase transition in paramagnetic iron. |
| doi_str_mv | 10.1103/PhysRevLett.106.106405 |
| format | Article |
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| issn | 0031-9007 1079-7114 |
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| source | American Physical Society Journals |
| title | Electronic correlations at the α-γ structural phase transition in paramagnetic iron |
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