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

Summary: Quantum Monte Carlo calculations of the structural properties and the B1-B2 phase
transition of MgO
D. Alfè,1,2
M. Alfredsson,1
J. Brodholt,1
M. J. Gillan,2
M. D. Towler,3
and R. J. Needs3
1Department of Earth Sciences, University College London, Gower Street, London WC1E 6BT, United Kingdom
2
Department of Physics and Astronomy, University College London, Gower Street, London WC1E 6BT, United Kingdom
3Theory of Condensed Matter Group, Cavendish Laboratory, University of Cambridge, Cambridge CB3 0HE, United Kingdom
Received 21 February 2005; published 14 July 2005
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 corre-
lated 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

  

Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London

 

Collections: Physics; Geosciences