Publications
One publication
Physical Review Materials 2 085801 (2018)
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.
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