Abstract
We present diffusion Monte Carlo (DMC) results for equation of state and quasiparticle gaps of manganese binary oxides MnO and MnO2 and the ternary oxide LaMnO3. Owing to the limited approximations made and the direct treatment of electronic correlations, our DMC-based study correctly describes structural properties such as the lattice constant, bulk moduli, and cohesive energies. It correctly predicts the ground-state phase of these oxides, which have different valences. Our study demonstrates the capability of DMC methods to predict the structural properties of highly correlated systems, which have been identified as suitable candidates for many applications ranging from catalysis to electronic devices. Our study also serves as a benchmark for both the manganese pseudopotential and other methodological choices to be used in calculations of similar oxides.
| Original language | English |
|---|---|
| Article number | 085801 |
| Journal | Physical Review Materials |
| Volume | 2 |
| Issue number | 8 |
| DOIs | |
| State | Published - Aug 14 2018 |
Funding
K.S., J.T.K., and F.A.R. were supported by the Materials Sciences and Engineering Division of the U.S. Department of Energy, Office of Science, Basic Energy Sciences. P.R.C.K. (DFT and QMC discussions) was supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division, as part of the Computational Materials Sciences Program and Center for Predictive Simulation of Functional Materials. This research used resources of the Oak Ridge Leadership Computing Facility at Oak Ridge National Laboratory, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC05-00OR22725. This manuscript has been authored by UT-Battelle, LLC, under Contract No. DE-AC05-00OR22725 with the U.S. Department of Energy (DOE). The U.S. government retains and the publisher, by accepting the article for publication, acknowledges that the U.S. government retains a nonexclusive, paid-up, irrevocable, worldwide license to publish or reproduce the published form of this manuscript, or allow others to do so, for U.S. government purposes. DOE will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan ( http://energy.gov/downloads/doe-public-access-plan ).
| Funders | Funder number |
|---|---|
| U.S. Department of Energy | |
| Office of Science | |
| Basic Energy Sciences | |
| Division of Materials Sciences and Engineering |