Zhang, Hongbin ; Haule, Kristjan ; Vanderbilt, David (2017)
Metal-Insulator Transition and Topological Properties of Pyrochlore Iridates.
In: Physical Review Letters, 118 (2)
doi: 10.1103/PhysRevLett.118.026404
Artikel, Bibliographie
Kurzbeschreibung (Abstract)
Combining density functional theory (DFT) and embedded dynamical mean-field theory (DMFT) methods, we study the metal-insulator transition in R2Ir2O7 (R = Y, Eu, Sm, Nd, Pr, and Bi) and the topological nature of the insulating compounds. Accurate free energies evaluated using the charge self-consistent DFT + DMFT method reveal that the metal-insulator transition occurs for an A-cation radius between that of Nd and Pr, in agreement with experiments. The all-in-all-out magnetic phase, which is stable in the Nd compound but not the Pr one, gives rise to a small Ir4+ magnetic moment of approximate to 0.4 mu(B) and opens a sizable correlated gap. We demonstrate that within this state-of-the-art theoretical method, the insulating bulk pyrochlore iridates are topologically trivial.
| Typ des Eintrags: | Artikel |
|---|---|
| Erschienen: | 2017 |
| Autor(en): | Zhang, Hongbin ; Haule, Kristjan ; Vanderbilt, David |
| Art des Eintrags: | Bibliographie |
| Titel: | Metal-Insulator Transition and Topological Properties of Pyrochlore Iridates |
| Sprache: | Englisch |
| Publikationsjahr: | 12 Januar 2017 |
| Verlag: | American Physical Society |
| Titel der Zeitschrift, Zeitung oder Schriftenreihe: | Physical Review Letters |
| Jahrgang/Volume einer Zeitschrift: | 118 |
| (Heft-)Nummer: | 2 |
| DOI: | 10.1103/PhysRevLett.118.026404 |
| URL / URN: | https://doi.org/10.1103/PhysRevLett.118.026404 |
| Kurzbeschreibung (Abstract): | Combining density functional theory (DFT) and embedded dynamical mean-field theory (DMFT) methods, we study the metal-insulator transition in R2Ir2O7 (R = Y, Eu, Sm, Nd, Pr, and Bi) and the topological nature of the insulating compounds. Accurate free energies evaluated using the charge self-consistent DFT + DMFT method reveal that the metal-insulator transition occurs for an A-cation radius between that of Nd and Pr, in agreement with experiments. The all-in-all-out magnetic phase, which is stable in the Nd compound but not the Pr one, gives rise to a small Ir4+ magnetic moment of approximate to 0.4 mu(B) and opens a sizable correlated gap. We demonstrate that within this state-of-the-art theoretical method, the insulating bulk pyrochlore iridates are topologically trivial. |
| Fachbereich(e)/-gebiet(e): | 11 Fachbereich Material- und Geowissenschaften 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft > Fachgebiet Theorie magnetischer Materialien |
| Hinterlegungsdatum: | 27 Jul 2017 11:18 |
| Letzte Änderung: | 29 Jan 2019 08:13 |
| PPN: | |
| Sponsoren: | This work is supported by the NSF-DMREF program under No. DMR-1233349. |
| Export: | |
| Suche nach Titel in: | TUfind oder in Google |
 |
Frage zum Eintrag |
Optionen (nur für Redakteure)
 |
Redaktionelle Details anzeigen |
Drucken
Impressum