Phase stability and properties of manganese oxide polymorphs: Assessment and insights from diffusion Monte Carlo

Joshua A. Schiller, Lucas K. Wagner, Elif Ertekin

Research output: Contribution to journalArticle

Abstract

We present an analysis of the polymorphic energy ordering and properties of the rocksalt and zinc-blende structures of manganese oxide using fixed node diffusion Monte Carlo (DMC). Manganese oxide is a correlated, antiferromagnetic material that has proven to be challenging to model from first principles across a variety of approaches. Unlike conventional density functional theory and some hybrid functionals, fixed node diffusion Monte Carlo finds the rocksalt structure to be more stable than the zinc-blende structure, and thus recovers the correct energy ordering. Analysis of the site-resolved charge fluctuations of the wave functions according to DMC and other electronic structure descriptions gives insights into elements that are missing in other theories. While the calculated band gaps within DMC are in agreement with predictions that the zinc-blende polymorph has a lower band gap, the gaps themselves overestimate reported experimental values.

Original languageEnglish (US)
Article number235209
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume92
Issue number23
DOIs
StatePublished - Dec 28 2015

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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