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We present an analysis of the polymorphic energy ordering and properties ofthe rock salt and zincblende structures of manganese oxide using fixed nodediffusion Monte Carlo (DMC). Manganese oxide is a correlated, antiferromagneticmaterial that has proven to be challenging to model from first principlesacross a variety of approaches. Unlike conventional density functional theoryand some hybrid functionals, fixed node diffusion Monte Carlo finds the rocksalt structure to be more stable than the zincblende structure, and thusrecovers the correct energy ordering. Analysis of the site-resolved chargefluctuations of the wave functions according to DMC and other electronicstructure descriptions give insights into elements that are missing in othertheories. While the calculated band gaps within DMC are in agreement withpredictions that the zincblende polymorph has a lower band gap, the gapsthemselves overestimate reported experimental values.

Phase Stability and Properties of Manganese Oxide Polymorphs: Assessment and Insights from Diffusion Monte Carlo