Issue 29, 2019

A “non-dynamical” way of describing room-temperature paramagnetic manganese oxide

Abstract

We present a new approach based on static density functional theory (DFT) to describe paramagnetic manganese oxides, representative paramagnetic Mott insulators. We appended spin noncollinearity and a canonical ensemble to the magnetic sampling method (MSM), which is one of the supercell approaches based on the disordered local moment model. The combination of the noncollinear MSM (NCMSM) with DFT+U represents a highly favorable computational method called NCMSM+U to accurately determine the paramagnetic properties of MnO with moderate numerical cost. The effects of electron correlations and spin noncollinearity on the properties of MnO were also investigated. We found that the spin noncollinearity plays an important role in determining the detailed electronic profile and precise energetics of paramagnetic MnO. Our results illustrate that the NCMSM+U approach may be used for insulating materials as an alternative to the ab initio framework of dynamic mean field theory based on DFT in the simulation of the room-temperature paramagnetic properties.

Graphical abstract: A “non-dynamical” way of describing room-temperature paramagnetic manganese oxide

Supplementary files

Article information

Article type
Paper
Submitted
15 Jan 2019
Accepted
06 May 2019
First published
06 May 2019

Phys. Chem. Chem. Phys., 2019,21, 15932-15939

A “non-dynamical” way of describing room-temperature paramagnetic manganese oxide

S. Yoon, S. Kang, S. Lee, K. Kim, J. Song, M. Kim and Y. Kwon, Phys. Chem. Chem. Phys., 2019, 21, 15932 DOI: 10.1039/C9CP00280D

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