Transferability of Norm-Conserving Pseudopotentials : Si, Al and Alkali Metal Elements Embedded in a Jellium
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概要
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Transferability of the first-principle pseudopotentials is tested for a pseudoatom embedded in a jellium. The Hamann's pseudopotential (Phys. Rev. B40 (1989) 2980)and its separable form are analyzed in this transferability test. Elements examined in this paper are classified into two ; the first class is elements in which even pseudopotential without core-correction can assure sufficient transferability, e.g. Al, Si ; the second one is elements in which only psedopotential with core-correction can assure sufficient transferability, e.g. alkali metal elements. The neutral sphere radius is the most important parameter for the transferability which is sensibly dependent upon the charge density parameter r_s of the jellium. Once the neutral sphere radius is smaller than the core radius of the pseudopotential, sufficient transferability cannot revive even with the core-correction in a pseudoatom-in-jellium model.
- 社団法人日本物理学会の論文
- 1995-05-15
著者
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Fujiwara Takeo
Department Of Applied Physics Faculty Of Engineereing University Of Tokyo
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Mikami Masayoshi
Department Of Applied Physics University Of Tokyo
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