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

By Dario Alfe, Maria Alfredsson, John P. Brodholt, Maureen Gillan, M.D. Towler and R.J. Needs

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 rocksalt 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 rocksalt 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

Topics: Q
Publisher: American Physical Society
Year: 2005
DOI identifier: 10.1103/physrevb.72.014114
OAI identifier: oai:kar.kent.ac.uk:4757
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