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Volumn 59, Issue 23, 1999, Pages 14992-15001

Correcting overbinding in local-density-approximation calculations

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Indexed keywords


EID: 0000147927     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.59.14992     Document Type: Article
Times cited : (123)

References (42)
  • 15
    • 0009908116 scopus 로고
    • The Minerals, Metals and Materials Society, Pittsburgh, PA G. Stocks P. Turchi
    • G.J. Ackland, in Alloy Modelling and Design, edited by G. Stocks and P. Turchi (The Minerals, Metals and Materials Society, Pittsburgh, PA, 1994), pp. 149–153.
    • (1994) Alloy Modelling and Design , pp. 149-153
    • Ackland, G.J.1
  • 19
    • 85037910749 scopus 로고    scopus 로고
    • Powder Diffraction File: Inorganic Volume (JCPDS International Centre for Diffraction Data, Swarthmore, PA, 1970).
    • Powder Diffraction File: Inorganic Volume (JCPDS International Centre for Diffraction Data, Swarthmore, PA, 1970).
  • 20
    • 85037879271 scopus 로고    scopus 로고
    • Thermophysical Properties of Matter, TPRC Data Series (IFI/Plenum, New York, 1970–1979).
    • Y.S. Touloukian, Thermophysical Properties of Matter, TPRC Data Series (IFI/Plenum, New York, 1970–1979).
    • Touloukian, Y.S.1
  • 25
    • 85037901951 scopus 로고    scopus 로고
    • Lattice constants of Ag, Al (LDA), Au, Cu, Na, Ni, Pd, Pt, Si, and V differed by less than 0.6%. Lattice constant of Ti (LDA and GGA) and Al (GGA) differed by about 1%.
    • Lattice constants of Ag, Al (LDA), Au, Cu, Na, Ni, Pd, Pt, Si, and V differed by less than 0.6%. Lattice constant of Ti (LDA and GGA) and Al (GGA) differed by about 1%.
  • 26
    • 85037877828 scopus 로고    scopus 로고
    • For relaxation steps the Methfessel-Paxton smearing method of order 1 with a width of 0.1 eV is used instead, to avoid the problem that accurate forces cannot be obtained with the tetrahedron method.
    • For relaxation steps the Methfessel-Paxton smearing method of order 1 with a width of 0.1 eV is used instead, to avoid the problem that accurate forces cannot be obtained with the tetrahedron method.
  • 29
    • 85037891539 scopus 로고    scopus 로고
    • The parent lattice is defined as the set of all atomic positions in the crystal, disregarding the type of atom occupying each site. As is commonly done, we also disregard small relaxation away from the ideal lattice positions when labeling parent lattices. For example, the (Formula presented) structure is considered to have an fcc parent lattice despite its tetragonal distortion.
    • The parent lattice is defined as the set of all atomic positions in the crystal, disregarding the type of atom occupying each site. As is commonly done, we also disregard small relaxation away from the ideal lattice positions when labeling parent lattices. For example, the (Formula presented) structure is considered to have an fcc parent lattice despite its tetragonal distortion.
  • 38
    • 85037886948 scopus 로고    scopus 로고
    • The electron pair-correlation function is directly related to the exchange-correlation hole (Ref. 3
    • The electron pair-correlation function is directly related to the exchange-correlation hole (Ref. 3).
  • 41
    • 85037888292 scopus 로고    scopus 로고
    • N.D. Lang, in Theory of the Inhomogeneous Electron Gas, edited by S. Lundqvist and N.H. March (Plenum Press, New York, 1983), Chap. 5, pp. 309–376.
    • N.D. Lang, in Theory of the Inhomogeneous Electron Gas, edited by S. Lundqvist and N.H. March (Plenum Press, New York, 1983), Chap. 5, pp. 309–376.
  • 42
    • 85037923497 scopus 로고    scopus 로고
    • W. Kohn and P. Vashishta, in Theory of the Inhomogeneous Electron Gas (Ref. 41), Chap. 2, pp. 79–147.
    • W. Kohn and P. Vashishta, in Theory of the Inhomogeneous Electron Gas (Ref. 41), Chap. 2, pp. 79–147.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.