메뉴 건너뛰기




Volumn 108, Issue 20, 1998, Pages 8521-8527

Towards a quantum-chemical description of crystalline insulators: A Wannier-function-based Hartree-Fock study of Li2O and Na2O

Author keywords

[No Author keywords available]

Indexed keywords


EID: 0001557326     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.476281     Document Type: Article
Times cited : (36)

References (37)
  • 3
    • 0001260286 scopus 로고    scopus 로고
    • and references therein
    • See, e.g., C. Hampel and H.-J. Werner J. Chem. Phys. 104, 6286 (1996), and references therein.
    • (1996) J. Chem. Phys. , vol.104 , pp. 6286
    • Hampel, C.1    Werner, H.-J.2
  • 4
    • 0003845930 scopus 로고
    • Program No. 577 Indiana University, Bloomington, IN
    • R. Dovesi, C. Pisani, C. Roetti, M. Causa, and V. R. Saunders, CRYSTALSS, Quantum Chemistry Program Exchange, Program No. 577 (Indiana University, Bloomington, IN 1989); R. Dovesi, V. R. Saunders, and C. Roetti, CRYSTAL92 User Document, University of Torino, Torino, and SERC Daresbury Laboratory, Daresbury, UK (1992).
    • (1989) Crystalss, Quantum Chemistry Program Exchange
    • Dovesi, R.1    Pisani, C.2    Roetti, C.3    Causa, M.4    Saunders, V.R.5
  • 5
    • 0011482609 scopus 로고
    • University of Torino, Torino, and SERC Daresbury Laboratory, Daresbury, UK
    • R. Dovesi, C. Pisani, C. Roetti, M. Causa, and V. R. Saunders, CRYSTALSS, Quantum Chemistry Program Exchange, Program No. 577 (Indiana University, Bloomington, IN 1989); R. Dovesi, V. R. Saunders, and C. Roetti, CRYSTAL92 User Document, University of Torino, Torino, and SERC Daresbury Laboratory, Daresbury, UK (1992).
    • (1992) Crystal92 User Document
    • Dovesi, R.1    Saunders, V.R.2    Roetti, C.3
  • 9
    • 3042691933 scopus 로고    scopus 로고
    • J. M. Foster and S. F. Boys, Rev. Mod. Phys. 32, 300 (1960); C. Edmiston and K. Ruedenberg, ibid. 35, 457 (1963); T. L. Gilbert, in: Molecular Orbitals in Chemistry, Physics and Biology, edited by P. O. Löwdin and B. Pullman (Academic, New York, 1964), pp. 405-420; W. H. Adams, J. Chem. Phys. 34, 89 (1961); 37, 2009 (1962); 42, 4030 (1965); J. Pipek and P.G. Mezey, ibid. 90, 4916 (1989).
    • (1960) Rev. Mod. Phys. , vol.32 , pp. 300
    • Foster, J.M.1    Boys, S.F.2
  • 10
    • 7544236830 scopus 로고
    • J. M. Foster and S. F. Boys, Rev. Mod. Phys. 32, 300 (1960); C. Edmiston and K. Ruedenberg, ibid. 35, 457 (1963); T. L. Gilbert, in: Molecular Orbitals in Chemistry, Physics and Biology, edited by P. O. Löwdin and B. Pullman (Academic, New York, 1964), pp. 405-420; W. H. Adams, J. Chem. Phys. 34, 89 (1961); 37, 2009 (1962); 42, 4030 (1965); J. Pipek and P.G. Mezey, ibid. 90, 4916 (1989).
    • (1963) Rev. Mod. Phys. , vol.35 , pp. 457
    • Edmiston, C.1    Ruedenberg, K.2
  • 11
    • 3042691933 scopus 로고    scopus 로고
    • edited by P. O. Löwdin and B. Pullman (Academic, New York, 1964)
    • J. M. Foster and S. F. Boys, Rev. Mod. Phys. 32, 300 (1960); C. Edmiston and K. Ruedenberg, ibid. 35, 457 (1963); T. L. Gilbert, in: Molecular Orbitals in Chemistry, Physics and Biology, edited by P. O. Löwdin and B. Pullman (Academic, New York, 1964), pp. 405-420; W. H. Adams, J. Chem. Phys. 34, 89 (1961); 37, 2009 (1962); 42, 4030 (1965); J. Pipek and P.G. Mezey, ibid. 90, 4916 (1989).
    • Molecular Orbitals in Chemistry, Physics and Biology , pp. 405-420
    • Gilbert, T.L.1
  • 12
    • 0002330446 scopus 로고
    • J. M. Foster and S. F. Boys, Rev. Mod. Phys. 32, 300 (1960); C. Edmiston and K. Ruedenberg, ibid. 35, 457 (1963); T. L. Gilbert, in: Molecular Orbitals in Chemistry, Physics and Biology, edited by P. O. Löwdin and B. Pullman (Academic, New York, 1964), pp. 405-420; W. H. Adams, J. Chem. Phys. 34, 89 (1961); 37, 2009 (1962); 42, 4030 (1965); J. Pipek and P.G. Mezey, ibid. 90, 4916 (1989).
    • (1961) J. Chem. Phys. , vol.34 , pp. 89
    • Adams, W.H.1
  • 13
    • 0001007534 scopus 로고
    • J. M. Foster and S. F. Boys, Rev. Mod. Phys. 32, 300 (1960); C. Edmiston and K. Ruedenberg, ibid. 35, 457 (1963); T. L. Gilbert, in: Molecular Orbitals in Chemistry, Physics and Biology, edited by P. O. Löwdin and B. Pullman (Academic, New York, 1964), pp. 405-420; W. H. Adams, J. Chem. Phys. 34, 89 (1961); 37, 2009 (1962); 42, 4030 (1965); J. Pipek and P.G. Mezey, ibid. 90, 4916 (1989).
    • (1962) J. Chem. Phys. , vol.37 , pp. 2009
  • 14
    • 0010226766 scopus 로고
    • J. M. Foster and S. F. Boys, Rev. Mod. Phys. 32, 300 (1960); C. Edmiston and K. Ruedenberg, ibid. 35, 457 (1963); T. L. Gilbert, in: Molecular Orbitals in Chemistry, Physics and Biology, edited by P. O. Löwdin and B. Pullman (Academic, New York, 1964), pp. 405-420; W. H. Adams, J. Chem. Phys. 34, 89 (1961); 37, 2009 (1962); 42, 4030 (1965); J. Pipek and P.G. Mezey, ibid. 90, 4916 (1989).
    • (1965) J. Chem. Phys. , vol.42 , pp. 4030
  • 15
    • 3142753249 scopus 로고
    • J. M. Foster and S. F. Boys, Rev. Mod. Phys. 32, 300 (1960); C. Edmiston and K. Ruedenberg, ibid. 35, 457 (1963); T. L. Gilbert, in: Molecular Orbitals in Chemistry, Physics and Biology, edited by P. O. Löwdin and B. Pullman (Academic, New York, 1964), pp. 405-420; W. H. Adams, J. Chem. Phys. 34, 89 (1961); 37, 2009 (1962); 42, 4030 (1965); J. Pipek and P.G. Mezey, ibid. 90, 4916 (1989).
    • (1989) J. Chem. Phys. , vol.90 , pp. 4916
    • Pipek, J.1    Mezey, P.G.2
  • 16
    • 4243690324 scopus 로고    scopus 로고
    • for a scheme aimed at obtaining maximally localized Wannier functions from Bloch orbitals using an approach similar to the Foster-Boys scheme (Ref. 7) cited above
    • See N. Marzari and D. Vanderbilt, Phys. Rev. B 56, 12847 (1997), for a scheme aimed at obtaining maximally localized Wannier functions from Bloch orbitals using an approach similar to the Foster-Boys scheme (Ref. 7) cited above.
    • (1997) Phys. Rev. B , vol.56 , pp. 12847
    • Marzari, N.1    Vanderbilt, D.2
  • 20
    • 0010019565 scopus 로고
    • In molecular calculations lobe-type functions were suggested independently by H. Preuss, Z. Naturforsch. A 11, 823 (1956); J. L. Whitten J. Chem. Phys. 39, 349 (1963). They were used for the first time in solid-state calculations within the context of Bloch-orbital-based Hartree-Fock calculations by Euwema and coworkers. See, for example, R. N. Euwema, D. L. Wilhite, and G. T. Surrat, Phys. Rev. B 7, 818 (1973).
    • (1956) Z. Naturforsch. A , vol.11 , pp. 823
    • Preuss, H.1
  • 21
    • 36849119091 scopus 로고
    • They were used for the first time in solid-state calculations within the context of Bloch-orbital-based Hartree-Fock calculations by Euwema and coworkers
    • In molecular calculations lobe-type functions were suggested independently by H. Preuss, Z. Naturforsch. A 11, 823 (1956); J. L. Whitten J. Chem. Phys. 39, 349 (1963). They were used for the first time in solid-state calculations within the context of Bloch-orbital-based Hartree-Fock calculations by Euwema and coworkers. See, for example, R. N. Euwema, D. L. Wilhite, and G. T. Surrat, Phys. Rev. B 7, 818 (1973).
    • (1963) J. Chem. Phys. , vol.39 , pp. 349
    • Whitten, J.L.1
  • 22
    • 0002108194 scopus 로고
    • In molecular calculations lobe-type functions were suggested independently by H. Preuss, Z. Naturforsch. A 11, 823 (1956); J. L. Whitten J. Chem. Phys. 39, 349 (1963). They were used for the first time in solid-state calculations within the context of Bloch-orbital-based Hartree-Fock calculations by Euwema and coworkers. See, for example, R. N. Euwema, D. L. Wilhite, and G. T. Surrat, Phys. Rev. B 7, 818 (1973).
    • (1973) Phys. Rev. B , vol.7 , pp. 818
    • Euwema, R.N.1    Wilhite, D.L.2    Surrat, G.T.3
  • 24
    • 0002302063 scopus 로고
    • R. Dovesi, C. Roetti, C. Freyria-Fava, and M. Prencipe, Chem. Phys. 156, 11 (1991); R. Dovesi, C. Roetti, C. Freyria-Fava, E. Aprà, V. R. Saunders, and N. M. Harrison, Philos. Trans. R. Soc. London, Ser. A 341, 203 (1992).
    • (1991) Chem. Phys. , vol.156 , pp. 11
    • Dovesi, R.1    Roetti, C.2    Freyria-Fava, C.3    Prencipe, M.4
  • 29
    • 0001580378 scopus 로고
    • B. Paulus, P. Fulde, and H. Stoll, Phys. Rev. B 51, 10572 (1995); K. Doll, M. Dolg, P. Fulde, and H. Stoll, ibid. 52, 4842 (1995); B. Paulus, P. Fulde, and H. Stoll, ibid. 54, 2556 (1996); K. Doll, M. Dolg, and H. Stoll, ibid. 54, 13529 (1996); S. Kalvoda, B. Paulus, P. Fulde, and H. Stoll, ibid. 55, 4027 (1997); B. Paulus, F.-J. Shi, and H. Stoll, J. Phys. Condens. Matter 9, 2745 (1997); K. Doll, M. Dolg, P. Fulde, and H. Stoll, ibid. 55, 10282 (1997); M. Albrecht, B. Paulus, and H. Stoll, ibid. 56, 7339 (1997); K. Doll and H. Stoll, ibid. 56, 10121 (1997).
    • (1995) Phys. Rev. B , vol.51 , pp. 10572
    • Paulus, B.1    Fulde, P.2    Stoll, H.3
  • 30
    • 0000983231 scopus 로고
    • B. Paulus, P. Fulde, and H. Stoll, Phys. Rev. B 51, 10572 (1995); K. Doll, M. Dolg, P. Fulde, and H. Stoll, ibid. 52, 4842 (1995); B. Paulus, P. Fulde, and H. Stoll, ibid. 54, 2556 (1996); K. Doll, M. Dolg, and H. Stoll, ibid. 54, 13529 (1996); S. Kalvoda, B. Paulus, P. Fulde, and H. Stoll, ibid. 55, 4027 (1997); B. Paulus, F.-J. Shi, and H. Stoll, J. Phys. Condens. Matter 9, 2745 (1997); K. Doll, M. Dolg, P. Fulde, and H. Stoll, ibid. 55, 10282 (1997); M. Albrecht, B. Paulus, and H. Stoll, ibid. 56, 7339 (1997); K. Doll and H. Stoll, ibid. 56, 10121 (1997).
    • (1995) Phys. Rev. B , vol.52 , pp. 4842
    • Doll, K.1    Dolg, M.2    Fulde, P.3    Stoll, H.4
  • 31
    • 0001701415 scopus 로고    scopus 로고
    • B. Paulus, P. Fulde, and H. Stoll, Phys. Rev. B 51, 10572 (1995); K. Doll, M. Dolg, P. Fulde, and H. Stoll, ibid. 52, 4842 (1995); B. Paulus, P. Fulde, and H. Stoll, ibid. 54, 2556 (1996); K. Doll, M. Dolg, and H. Stoll, ibid. 54, 13529 (1996); S. Kalvoda, B. Paulus, P. Fulde, and H. Stoll, ibid. 55, 4027 (1997); B. Paulus, F.-J. Shi, and H. Stoll, J. Phys. Condens. Matter 9, 2745 (1997); K. Doll, M. Dolg, P. Fulde, and H. Stoll, ibid. 55, 10282 (1997); M. Albrecht, B. Paulus, and H. Stoll, ibid. 56, 7339 (1997); K. Doll and H. Stoll, ibid. 56, 10121 (1997).
    • (1996) Phys. Rev. B , vol.54 , pp. 2556
    • Paulus, B.1    Fulde, P.2    Stoll, H.3
  • 32
    • 0000543133 scopus 로고    scopus 로고
    • B. Paulus, P. Fulde, and H. Stoll, Phys. Rev. B 51, 10572 (1995); K. Doll, M. Dolg, P. Fulde, and H. Stoll, ibid. 52, 4842 (1995); B. Paulus, P. Fulde, and H. Stoll, ibid. 54, 2556 (1996); K. Doll, M. Dolg, and H. Stoll, ibid. 54, 13529 (1996); S. Kalvoda, B. Paulus, P. Fulde, and H. Stoll, ibid. 55, 4027 (1997); B. Paulus, F.-J. Shi, and H. Stoll, J. Phys. Condens. Matter 9, 2745 (1997); K. Doll, M. Dolg, P. Fulde, and H. Stoll, ibid. 55, 10282 (1997); M. Albrecht, B. Paulus, and H. Stoll, ibid. 56, 7339 (1997); K. Doll and H. Stoll, ibid. 56, 10121 (1997).
    • (1996) Phys. Rev. B , vol.54 , pp. 13529
    • Doll, K.1    Dolg, M.2    Stoll, H.3
  • 33
    • 0001488374 scopus 로고    scopus 로고
    • B. Paulus, P. Fulde, and H. Stoll, Phys. Rev. B 51, 10572 (1995); K. Doll, M. Dolg, P. Fulde, and H. Stoll, ibid. 52, 4842 (1995); B. Paulus, P. Fulde, and H. Stoll, ibid. 54, 2556 (1996); K. Doll, M. Dolg, and H. Stoll, ibid. 54, 13529 (1996); S. Kalvoda, B. Paulus, P. Fulde, and H. Stoll, ibid. 55, 4027 (1997); B. Paulus, F.-J. Shi, and H. Stoll, J. Phys. Condens. Matter 9, 2745 (1997); K. Doll, M. Dolg, P. Fulde, and H. Stoll, ibid. 55, 10282 (1997); M. Albrecht, B. Paulus, and H. Stoll, ibid. 56, 7339 (1997); K. Doll and H. Stoll, ibid. 56, 10121 (1997).
    • (1997) Phys. Rev. B , vol.55 , pp. 4027
    • Kalvoda, S.1    Paulus, B.2    Fulde, P.3    Stoll, H.4
  • 34
    • 0000239173 scopus 로고    scopus 로고
    • B. Paulus, P. Fulde, and H. Stoll, Phys. Rev. B 51, 10572 (1995); K. Doll, M. Dolg, P. Fulde, and H. Stoll, ibid. 52, 4842 (1995); B. Paulus, P. Fulde, and H. Stoll, ibid. 54, 2556 (1996); K. Doll, M. Dolg, and H. Stoll, ibid. 54, 13529 (1996); S. Kalvoda, B. Paulus, P. Fulde, and H. Stoll, ibid. 55, 4027 (1997); B. Paulus, F.-J. Shi, and H. Stoll, J. Phys. Condens. Matter 9, 2745 (1997); K. Doll, M. Dolg, P. Fulde, and H. Stoll, ibid. 55, 10282 (1997); M. Albrecht, B. Paulus, and H. Stoll, ibid. 56, 7339 (1997); K. Doll and H. Stoll, ibid. 56, 10121 (1997).
    • (1997) J. Phys. Condens. Matter , vol.9 , pp. 2745
    • Paulus, B.1    Shi, F.-J.2    Stoll, H.3
  • 35
    • 0001731579 scopus 로고    scopus 로고
    • B. Paulus, P. Fulde, and H. Stoll, Phys. Rev. B 51, 10572 (1995); K. Doll, M. Dolg, P. Fulde, and H. Stoll, ibid. 52, 4842 (1995); B. Paulus, P. Fulde, and H. Stoll, ibid. 54, 2556 (1996); K. Doll, M. Dolg, and H. Stoll, ibid. 54, 13529 (1996); S. Kalvoda, B. Paulus, P. Fulde, and H. Stoll, ibid. 55, 4027 (1997); B. Paulus, F.-J. Shi, and H. Stoll, J. Phys. Condens. Matter 9, 2745 (1997); K. Doll, M. Dolg, P. Fulde, and H. Stoll, ibid. 55, 10282 (1997); M. Albrecht, B. Paulus, and H. Stoll, ibid. 56, 7339 (1997); K. Doll and H. Stoll, ibid. 56, 10121 (1997).
    • (1997) J. Phys. Condens. Matter , vol.55 , pp. 10282
    • Doll, K.1    Dolg, M.2    Fulde, P.3    Stoll, H.4
  • 36
    • 0000603993 scopus 로고    scopus 로고
    • B. Paulus, P. Fulde, and H. Stoll, Phys. Rev. B 51, 10572 (1995); K. Doll, M. Dolg, P. Fulde, and H. Stoll, ibid. 52, 4842 (1995); B. Paulus, P. Fulde, and H. Stoll, ibid. 54, 2556 (1996); K. Doll, M. Dolg, and H. Stoll, ibid. 54, 13529 (1996); S. Kalvoda, B. Paulus, P. Fulde, and H. Stoll, ibid. 55, 4027 (1997); B. Paulus, F.-J. Shi, and H. Stoll, J. Phys. Condens. Matter 9, 2745 (1997); K. Doll, M. Dolg, P. Fulde, and H. Stoll, ibid. 55, 10282 (1997); M. Albrecht, B. Paulus, and H. Stoll, ibid. 56, 7339 (1997); K. Doll and H. Stoll, ibid. 56, 10121 (1997).
    • (1997) J. Phys. Condens. Matter , vol.56 , pp. 7339
    • Albrecht, M.1    Paulus, B.2    Stoll, H.3
  • 37
    • 0000621728 scopus 로고    scopus 로고
    • B. Paulus, P. Fulde, and H. Stoll, Phys. Rev. B 51, 10572 (1995); K. Doll, M. Dolg, P. Fulde, and H. Stoll, ibid. 52, 4842 (1995); B. Paulus, P. Fulde, and H. Stoll, ibid. 54, 2556 (1996); K. Doll, M. Dolg, and H. Stoll, ibid. 54, 13529 (1996); S. Kalvoda, B. Paulus, P. Fulde, and H. Stoll, ibid. 55, 4027 (1997); B. Paulus, F.-J. Shi, and H. Stoll, J. Phys. Condens. Matter 9, 2745 (1997); K. Doll, M. Dolg, P. Fulde, and H. Stoll, ibid. 55, 10282 (1997); M. Albrecht, B. Paulus, and H. Stoll, ibid. 56, 7339 (1997); K. Doll and H. Stoll, ibid. 56, 10121 (1997).
    • (1997) J. Phys. Condens. Matter , vol.56 , pp. 10121
    • Doll, K.1    Stoll, H.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.