Projects per year
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.
Original language | English |
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Article number | 045130 |
Number of pages | 8 |
Journal | Physical Review B |
Volume | 94 |
Issue number | 4 |
DOIs | |
Publication status | Published - 21 Jul 2016 |
Fields of Expertise
- Advanced Materials Science
Treatment code (Nähere Zuordnung)
- Theoretical
- Basic - Fundamental (Grundlagenforschung)
Cooperations
- NAWI Graz
Fingerprint
Dive into the research topics of 'Importance of effective dimensionality in manganese pnictides'. Together they form a unique fingerprint.Projects
- 2 Finished
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FWF - TOPOMAT - Topological states of matter from first principles
1/11/14 → 31/10/22
Project: Research project
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FWF - Thermangas - Thermoelectricity in Manganese Arsenides
1/04/14 → 31/03/17
Project: Research project
Activities
- 1 Invited talk
-
11th International Conference on New Theories, Discoveries, Applications of Superconductors and Related Materials
Markus Aichhorn (Speaker)
13 Sept 2016Activity: Talk or presentation › Invited talk › Science to science