Importance of effective dimensionality in manganese pnictides

Abstract

In this paper we investigate the two manganese pnictides BaMn${}_2$As${}_2$ 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 BaMn${}_2$As${}_2$. 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.

9 pages, 9 figures

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• Magnetic hexadecapole order and magnetopiezoelectric metal in Ba${}_{1-x}$K${}_x$Mn${}_2$As${}_2$
• Strong correlations and the search for high-Tc superconductivity in chromium pnictides and chalcogenides
• ARPES observation of Mn-pnictide hybridization and negligible band structure renormalization in BaMn${}_2$As${}_2$ and BaMn${}_2$Sb${}_2$
• Itinerant antiferromagnetic BaMn${}_2$Pn${}_2$'s showing both negative and positive magnetoresistances
• Constraints on the total coupling strength to bosons in iron based superconductors
• Thermopower of the electron-doped manganese pnictide LaMnAsO
• Magnetic-field-induced Anderson localization in orbital selective antiferromagnet BaMn${}_2$Bi${}_2$
• Local-moment magnetism in Mn-based pnictides
• PhD Thesis: Electronic correlations in multiorbital systems