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We present a new approach based on the static density functional theory (DFT)to describe paramagentic MnO, which is a representative paramagnetic Mottinsulator. We appended the spin noncollinearity and the canonical ensemble tothe magnetic sampling method (MSM), which is one of the supercell approachesbased on disordered local moment model. The combination of the noncollinear MSM(NCMSM) with DFT$+U$ represents a highly favorable computational method calledNCMSM$+U$ to accurately determine the paramagnetic properties of MnO withmoderate numerical cost. The effects of electron correlations and spinnoncollinearity on the properties of MnO were also investigated. We revealedthat the spin noncollinearity plays an important role in determining thedetailed electronic profile and precise energetics of paramagnetic MnO. Ourresults illustrate that the NCMSM$+U$ approach may be used as an alternative tothe $\textit{ab initio}$ framework of dynamic mean field theory based on DFT inthe simulation of the high-temperature properties of Mott insulators.

Noncollinear magnetic sampling method for paramagnetic Mott insulator MnO