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Abstract
In this paper we investigate the two manganese pnictides BaMn2As2 and LaMnAsO, using fully charge self-consistent density functional plus dynamical mean-field theory calculations. These systems have a nominally half-filled d shell, and as a consequence, electronic correlations are strong, placing these compounds at the verge of a metal-insulator transition. Although their crystal structure is composed of similar building blocks, our analysis shows that the two materials exhibit a very different effective dimensionality, LaMnAsO being a quasi-two-dimensional material in contrast to the much more three-dimensional BaMn2As2. We demonstrate that the experimentally observed differences in the Néel temperature, the band gap, and the optical properties of the manganese compounds under consideration can be traced back to exactly this effective dimensionality. Our calculations show excellent agreement with measured optical spectra.
Originalsprache | englisch |
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Aufsatznummer | 045130 |
Seitenumfang | 8 |
Fachzeitschrift | Physical Review B |
Jahrgang | 94 |
Ausgabenummer | 4 |
DOIs | |
Publikationsstatus | Veröffentlicht - 21 Juli 2016 |
Fields of Expertise
- Advanced Materials Science
Treatment code (Nähere Zuordnung)
- Theoretical
- Basic - Fundamental (Grundlagenforschung)
Kooperationen
- NAWI Graz
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Untersuchen Sie die Forschungsthemen von „Importance of effective dimensionality in manganese pnictides“. Zusammen bilden sie einen einzigartigen Fingerprint.Projekte
- 2 Abgeschlossen
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FWF - TOPOMAT - Ab-initio Zugänge zu topologischen Materiezuständen
1/11/14 → 31/10/22
Projekt: Forschungsprojekt
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FWF - Thermangas - Thermoelektrizität von Manganarseniden
1/04/14 → 31/03/17
Projekt: Forschungsprojekt
Aktivitäten
- 1 Gastvortrag
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11th International Conference on New Theories, Discoveries, Applications of Superconductors and Related Materials
Markus Aichhorn (Redner/in)
13 Sept. 2016Aktivität: Vortrag oder Präsentation › Gastvortrag › Science to science