Importance of effective dimensionality in manganese pnictides

Manuel Johannes Zingl*, Elias Assmann, Priyanka Seth, Igor Krivenko, Markus Aichhorn

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review


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 languageEnglish
Article number045130
Number of pages8
JournalPhysical Review B
Issue number4
Publication statusPublished - 21 Jul 2016

Fields of Expertise

  • Advanced Materials Science

Treatment code (Nähere Zuordnung)

  • Theoretical
  • Basic - Fundamental (Grundlagenforschung)


  • NAWI Graz


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