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Volumn 80, Issue 23, 2009, Pages

Position-dependent exact-exchange energy for slabs and semi-infinite jellium

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EID: 77954709889     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.80.235101     Document Type: Article
Times cited : (35)

References (41)
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    • This Hartree potential includes the contribution coming from the uniform positive background (proportional to n +). Alternatively, this contribution could have been denoted separately as the "external potential."
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    • -3, as corresponds to our 3D system. However, because of the slab geometry the number density here only depends on one spatial coordinate z.
    • - 3, as corresponds to our 3D system. However, because of the slab geometry the number density here only depends on one spatial coordinate z.
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    • - 1 in Eq..
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    • ) 2 =2 me ( εF - ε1 ) / 2 =2πd n̄, this limit ( ε1 < εF < ε2 ) can be achieved either for narrow slabs (d→0 ) or in the low-density limit n̄ →0.
    • ) 2 = 2 m e (ε F - ε 1) / 2 = 2 π d n ̄, this limit (ε 1 < ε F < ε 2) can be achieved either for narrow slabs (d → 0) or in the low-density limit n ̄ → 0.
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    • Note that z̄ m =-d/2 and z2 ̄ m >0. Thus, βm is always negative as a sum of two negative terms and γm is always positive as a sum of two positive terms.
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    • The definition of W entering Eq. (23) of Ref. is not the work function (as defined here) but the barrier height ( WSS =W+ εF ) instead.
    • The definition of W entering Eq. (23) of Ref. is not the work function (as defined here) but the barrier height (W S S = W + ε F) instead.
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    • Most of the calculations presented here have been found to be well converged by locating the two infinite barriers at 8 λF from each jellium edge. For the case of one single-occupied SDL, the two infinite barriers have been taken at 10 λF from each jellium edge.
    • Most of the calculations presented here have been found to be well converged by locating the two infinite barriers at 8 λ F from each jellium edge. For the case of one single-occupied SDL, the two infinite barriers have been taken at 10 λ F from each jellium edge.
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    • See, for instance, Eq. 12.2.6 on page 498 of Ref.
    • See, for instance, Eq. 12.2.6 on page 498 of Ref..


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.