Quantum Monte Carlo calculations of the structural properties and the B1-B2 phase transition of MgO

TL;DR

This study uses diffusion Monte Carlo methods to accurately calculate the structural properties and phase transition pressure of MgO, providing results that align well with experimental data and extending understanding of high-pressure behavior.

Contribution

The paper presents the first systematic DMC calculations of MgO's structural properties and B1-B2 phase transition, demonstrating high accuracy and convergence with experimental and theoretical results.

Findings

Equilibrium lattice parameter matches experimental values.

Bulk modulus agrees with experimental data.

B1-B2 transition pressure predicted just below 600 GPa.

Abstract

We report diffusion Monte Carlo (DMC) calculations on MgO in the rock-salt and CsCl structures. The calculations are based on Hartree-Fock pseudopotentials, with the single-particle orbitals entering the correlated wave function being represented by a systematically convergeable cubic-spline basis. Systematic tests are presented on system-size errors using periodically repeating cells of up to over 600 atoms. The equilibrium lattice parameter of the rock-salt structure obtained within DMC is almost identical to the Hartree-Fock result, which is close to the experimental value. The DMC result for the bulk modulus is also in good agreement with the experimental value. The B1-B2 transition pressure (between the rock-salt and CsCl structures) is predicted to be just below 600 GPa, which is beyond the experimentally accessible range, in accord with other predictions based on Hartree-Fock and density functional theories.