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Our discussion of vacancies in Section 7.1.1 only looked at the simplest situation where a vacancy is created by removing one atom and all its electrons. In some insulating materials, charged defects are more stable than uncharged defects. A good example of using DFT to describe this situation is: C. G. van de Walle and J. Neugabauer, Universal Alignment of Hydrogen Levels in Semiconductors, Insulators, and Solutions, Nature 423 (2003), 626.
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The following studies give several applications of ab initio MD that sample the very large literature on this topic. For a discussion of simulating supercooled liquid alloys, see M. Widom, P. Ganesh, S. Kazimirov, D. Louca, and M. Mihalkovič, J. Phys.: Condens. Matter, 20 (2008), 114114.
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