Variational study of vacancies in solidwith shadow wave functions
- 1 September 1997
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 56 (10) , 5909-5917
- https://doi.org/10.1103/physrevb.56.5909
Abstract
We employ the shadow wave function (SWF) formalism to obtain estimates of the energy of formation of a vacancy in hcp, fcc, and bcc crystal at We find that this energy is a strong function of density, in agreement with experiment. The use of a more efficient sampling with a smart Monte Carlo technique, allowed us to observe the motion of the vacancy through the crystal. We also present data on the occupation of the Wigner-Seitz cells. The occupation of the cells changes along the run, showing the mobility of the particles and of the vacancy. As a byproduct of this study we present results for the energy of perfect hcp and bcc crystals described by a SWF.
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