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DFT tutorial 8: Vacancy formation energy

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Feb 24, 2023
16:20

We demonstrate how to calculate vacancy formation energy in aluminum bulk with two methods. For the first method, the system is fully relaxed. The second method follows Gillan's work [J. Phys.: Condens. Matter 1 689 (1989)], in which the vacancy system's lattice parameter is obtained from re-scaling. Tutorial PDF is at this link: https://sites.google.com/site/huangfsu/dft-tutorials

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DFT tutorial 8: Vacancy formation energy | NatokHD