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Title: Calculation of Cu(001) and Its Computation Efficiency
Authors: 楊志開
Contributors: 應物所
Date: 1998
Issue Date: 2014-09-25 11:50:40 (UTC+8)
Abstract: Using a streamlined computation scheme, an efficient calculation of the electronic structure of Cu(001) is achieved. The method employs the tight-binding linear muffin-tin orbitals and takes advantage of a matrix operation that greatly reduces the computation time. Coupled with a scaling self-consistent procedure, reasonable results including layer-resolved local density of states, dipole moment, and work function are obtained. The results also strongly suggest that one empty overlayer is enough for surface calculation and that at least six more layers below the intended surface layer are needed in order to have a convergent local density of states.
Relation: Journal of the Physical Society of Japan,67(6).2055-2057
Data Type: article
Appears in Collections:[應用物理研究所 ] 期刊論文

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