Diffusion Monte Carlo: A pathway towards an accurate theoretical description of manganese oxides

Saritas, Kayahan; Krogel, Jaron T.; Kent, P. R.  C.; Reboredo, Fernando A.

doi:10.1103/PhysRevMaterials.2.085801

Diffusion Monte Carlo: A pathway towards an accurate theoretical description of manganese oxides

Journal Article · Tue Aug 14 00:00:00 EDT 2018 · Physical Review Materials

DOI:https://doi.org/10.1103/PhysRevMaterials.2.085801· OSTI ID:1474475

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Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science & Technology Division
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Science (CNMS) and Computational Science and Engineering Division

Here, 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.

View Accepted Manuscript (DOE)

Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1474475

Alternate ID(s):: OSTI ID: 1464575

Journal Information:: Physical Review Materials, Journal Name: Physical Review Materials Journal Issue: 8 Vol. 2; ISSN PRMHAR; ISSN 2475-9953

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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