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

Alfe, Dario and Alfredsson, Maria and Brodholt, J.P. and Gillan, M.J. and Towler, M.D. and Needs, R.J. (2005) Quantum Monte Carlo calculations of the structural properties and the B1-B2 phase transition of MgO. Physical Review B, 72 (1). p. 7. ISSN 1098-0121. (The full text of this publication is not available from this repository)

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Official URL
http://dx.doi.org/10.1103/PhysRevB.72.014114

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.

Item Type: Article
Additional information: ISI Document Delivery No.: 950WQ Times Cited: 5 Cited Reference Count: 54
Uncontrolled keywords: Many-Body Simulation Alkaline-Earth Oxides TRIAL WAVE-FUNCTIONS HIGH-PRESSURE AB-INITIO ELECTRONIC-STRUCTURE MAGNESIUM-OXIDE MOLECULAR-DYNAMICS ELASTIC-CONSTANTS LATTICE-DYNAMICS
Subjects: Q Science
Divisions: Faculties > Science Technology and Medical Studies > School of Physical Sciences > Functional Materials Group
Depositing User: Maria Alfredsson
Date Deposited: 02 Sep 2008 20:12
Last Modified: 11 Apr 2014 10:52
Resource URI: http://kar.kent.ac.uk/id/eprint/4757 (The current URI for this page, for reference purposes)
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