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Vacancies below the (111) surface of Pd
2003
Physical Review B (Condensed Matter)
Density functional theory is used to investigate vacancies at or below the ͑111͒ surface of palladium and in the bulk. An accurate nonlocal pseudopotential for Pd based on relativistic all-electron calculations is employed. The interaction of the vacancy, a point defect, with a surface, a planar defect, is investigated. Also studied is the interaction between electronic structure and lattice structure around the vacancy. The vacancyformation energy increases with the depth of the vacancy and
doi:10.1103/physrevb.67.085403
fatcat:umjtckkayjhi5dknv3ivmrz3h4