메뉴 건너뛰기




Volumn 107, Issue 1, 1998, Pages 7-11

Maximally-localized wannier functions for disordered systems: Application to amorphous silicon

Author keywords

A. disordered systems; A. semiconductors; C. point defects; D. electronic states (localized)

Indexed keywords

BONDING; CHARACTERIZATION; ELECTRONIC DENSITY OF STATES; ELECTRONIC PROPERTIES; POINT DEFECTS; SEMICONDUCTOR MATERIALS;

EID: 0032066447     PISSN: 00381098     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0038-1098(98)00175-6     Document Type: Article
Times cited : (319)

References (40)
  • 2
    • 3843075351 scopus 로고
    • Galli, G. and Parrinello, M., Phys. Rev. Lett., 69, 1992, 3547; Mauri, F., Galli, G. and Car, R., Phys. Rev. B, 47, 1993, 9973; Mauri, F. and Galli, G., ibid., 50, 1994, 4316; Ordejón, P., Drabold, D., Grumbach, M.P. and Martin, R.M., ibid., 48, 1993, 14646; ibid., 51, 1995, 1456; Kohn, W, Chem. Phys. Lett., 208, 1993, 167; Hierse, W. and Stechel, E.B., Phys. Rev. B, 50, 1994, 1781; Kim, J., Mauri, F. and Galli, G., ibid., 52, 1995, 1640; Hernández, E. and Gillan, M.J., ibid., 51, 1995, 10157; Hernández, E., Gillan, M.J. and Goringe, C.M., ibid., 53, 1996, 7147; Ordejón, P., Artacho, E. and Soler, J.M., ibid., 53, 1996, R10441.
    • (1992) Phys. Rev. Lett. , vol.69 , pp. 3547
    • Galli, G.1    Parrinello, M.2
  • 3
    • 33645704666 scopus 로고
    • Galli, G. and Parrinello, M., Phys. Rev. Lett., 69, 1992, 3547; Mauri, F., Galli, G. and Car, R., Phys. Rev. B, 47, 1993, 9973; Mauri, F. and Galli, G., ibid., 50, 1994, 4316; Ordejón, P., Drabold, D., Grumbach, M.P. and Martin, R.M., ibid., 48, 1993, 14646; ibid., 51, 1995, 1456; Kohn, W, Chem. Phys. Lett., 208, 1993, 167; Hierse, W. and Stechel, E.B., Phys. Rev. B, 50, 1994, 1781; Kim, J., Mauri, F. and Galli, G., ibid., 52, 1995, 1640; Hernández, E. and Gillan, M.J., ibid., 51, 1995, 10157; Hernández, E., Gillan, M.J. and Goringe, C.M., ibid., 53, 1996, 7147; Ordejón, P., Artacho, E. and Soler, J.M., ibid., 53, 1996, R10441.
    • (1993) Phys. Rev. B , vol.47 , pp. 9973
    • Mauri, F.1    Galli, G.2    Car, R.3
  • 4
    • 0001336950 scopus 로고
    • Galli, G. and Parrinello, M., Phys. Rev. Lett., 69, 1992, 3547; Mauri, F., Galli, G. and Car, R., Phys. Rev. B, 47, 1993, 9973; Mauri, F. and Galli, G., ibid., 50, 1994, 4316; Ordejón, P., Drabold, D., Grumbach, M.P. and Martin, R.M., ibid., 48, 1993, 14646; ibid., 51, 1995, 1456; Kohn, W, Chem. Phys. Lett., 208, 1993, 167; Hierse, W. and Stechel, E.B., Phys. Rev. B, 50, 1994, 1781; Kim, J., Mauri, F. and Galli, G., ibid., 52, 1995, 1640; Hernández, E. and Gillan, M.J., ibid., 51, 1995, 10157; Hernández, E., Gillan, M.J. and Goringe, C.M., ibid., 53, 1996, 7147; Ordejón, P., Artacho, E. and Soler, J.M., ibid., 53, 1996, R10441.
    • (1994) Phys. Rev. B , vol.50 , pp. 4316
    • Mauri, F.1    Galli, G.2
  • 5
    • 33744671412 scopus 로고
    • Galli, G. and Parrinello, M., Phys. Rev. Lett., 69, 1992, 3547; Mauri, F., Galli, G. and Car, R., Phys. Rev. B, 47, 1993, 9973; Mauri, F. and Galli, G., ibid., 50, 1994, 4316; Ordejón, P., Drabold, D., Grumbach, M.P. and Martin, R.M., ibid., 48, 1993, 14646; ibid., 51, 1995, 1456; Kohn, W, Chem. Phys. Lett., 208, 1993, 167; Hierse, W. and Stechel, E.B., Phys. Rev. B, 50, 1994, 1781; Kim, J., Mauri, F. and Galli, G., ibid., 52, 1995, 1640; Hernández, E. and Gillan, M.J., ibid., 51, 1995, 10157; Hernández, E., Gillan, M.J. and Goringe, C.M., ibid., 53, 1996, 7147; Ordejón, P., Artacho, E. and Soler, J.M., ibid., 53, 1996, R10441.
    • (1993) Phys. Rev. B , vol.48 , pp. 14646
    • Ordejón, P.1    Drabold, D.2    Grumbach, M.P.3    Martin, R.M.4
  • 6
    • 0000729582 scopus 로고
    • Galli, G. and Parrinello, M., Phys. Rev. Lett., 69, 1992, 3547; Mauri, F., Galli, G. and Car, R., Phys. Rev. B, 47, 1993, 9973; Mauri, F. and Galli, G., ibid., 50, 1994, 4316; Ordejón, P., Drabold, D., Grumbach, M.P. and Martin, R.M., ibid., 48, 1993, 14646; ibid., 51, 1995, 1456; Kohn, W, Chem. Phys. Lett., 208, 1993, 167; Hierse, W. and Stechel, E.B., Phys. Rev. B, 50, 1994, 1781; Kim, J., Mauri, F. and Galli, G., ibid., 52, 1995, 1640; Hernández, E. and Gillan, M.J., ibid., 51, 1995, 10157; Hernández, E., Gillan, M.J. and Goringe, C.M., ibid., 53, 1996, 7147; Ordejón, P., Artacho, E. and Soler, J.M., ibid., 53, 1996, R10441.
    • (1995) Phys. Rev. B , vol.51 , pp. 1456
  • 7
    • 33744598432 scopus 로고
    • Galli, G. and Parrinello, M., Phys. Rev. Lett., 69, 1992, 3547; Mauri, F., Galli, G. and Car, R., Phys. Rev. B, 47, 1993, 9973; Mauri, F. and Galli, G., ibid., 50, 1994, 4316; Ordejón, P., Drabold, D., Grumbach, M.P. and Martin, R.M., ibid., 48, 1993, 14646; ibid., 51, 1995, 1456; Kohn, W, Chem. Phys. Lett., 208, 1993, 167; Hierse, W. and Stechel, E.B., Phys. Rev. B, 50, 1994, 1781; Kim, J., Mauri, F. and Galli, G., ibid., 52, 1995, 1640; Hernández, E. and Gillan, M.J., ibid., 51, 1995, 10157; Hernández, E., Gillan, M.J. and Goringe, C.M., ibid., 53, 1996, 7147; Ordejón, P., Artacho, E. and Soler, J.M., ibid., 53, 1996, R10441.
    • (1993) Chem. Phys. Lett. , vol.208 , pp. 167
    • Kohn, W.1
  • 8
    • 3843075351 scopus 로고
    • Galli, G. and Parrinello, M., Phys. Rev. Lett., 69, 1992, 3547; Mauri, F., Galli, G. and Car, R., Phys. Rev. B, 47, 1993, 9973; Mauri, F. and Galli, G., ibid., 50, 1994, 4316; Ordejón, P., Drabold, D., Grumbach, M.P. and Martin, R.M., ibid., 48, 1993, 14646; ibid., 51, 1995, 1456; Kohn, W, Chem. Phys. Lett., 208, 1993, 167; Hierse, W. and Stechel, E.B., Phys. Rev. B, 50, 1994, 1781; Kim, J., Mauri, F. and Galli, G., ibid., 52, 1995, 1640; Hernández, E. and Gillan, M.J., ibid., 51, 1995, 10157; Hernández, E., Gillan, M.J. and Goringe, C.M., ibid., 53, 1996, 7147; Ordejón, P., Artacho, E. and Soler, J.M., ibid., 53, 1996, R10441.
    • (1994) Phys. Rev. B , vol.50 , pp. 1781
    • Hierse, W.1    Stechel, E.B.2
  • 9
    • 0000303596 scopus 로고
    • Galli, G. and Parrinello, M., Phys. Rev. Lett., 69, 1992, 3547; Mauri, F., Galli, G. and Car, R., Phys. Rev. B, 47, 1993, 9973; Mauri, F. and Galli, G., ibid., 50, 1994, 4316; Ordejón, P., Drabold, D., Grumbach, M.P. and Martin, R.M., ibid., 48, 1993, 14646; ibid., 51, 1995, 1456; Kohn, W, Chem. Phys. Lett., 208, 1993, 167; Hierse, W. and Stechel, E.B., Phys. Rev. B, 50, 1994, 1781; Kim, J., Mauri, F. and Galli, G., ibid., 52, 1995, 1640; Hernández, E. and Gillan, M.J., ibid., 51, 1995, 10157; Hernández, E., Gillan, M.J. and Goringe, C.M., ibid., 53, 1996, 7147; Ordejón, P., Artacho, E. and Soler, J.M., ibid., 53, 1996, R10441.
    • (1995) Phys. Rev. B , vol.52 , pp. 1640
    • Kim, J.1    Mauri, F.2    Galli, G.3
  • 10
    • 0001351072 scopus 로고
    • Galli, G. and Parrinello, M., Phys. Rev. Lett., 69, 1992, 3547; Mauri, F., Galli, G. and Car, R., Phys. Rev. B, 47, 1993, 9973; Mauri, F. and Galli, G., ibid., 50, 1994, 4316; Ordejón, P., Drabold, D., Grumbach, M.P. and Martin, R.M., ibid., 48, 1993, 14646; ibid., 51, 1995, 1456; Kohn, W, Chem. Phys. Lett., 208, 1993, 167; Hierse, W. and Stechel, E.B., Phys. Rev. B, 50, 1994, 1781; Kim, J., Mauri, F. and Galli, G., ibid., 52, 1995, 1640; Hernández, E. and Gillan, M.J., ibid., 51, 1995, 10157; Hernández, E., Gillan, M.J. and Goringe, C.M., ibid., 53, 1996, 7147; Ordejón, P., Artacho, E. and Soler, J.M., ibid., 53, 1996, R10441.
    • (1995) Phys. Rev. B , vol.51 , pp. 10157
    • Hernández, E.1    Gillan, M.J.2
  • 11
    • 2842614806 scopus 로고    scopus 로고
    • Galli, G. and Parrinello, M., Phys. Rev. Lett., 69, 1992, 3547; Mauri, F., Galli, G. and Car, R., Phys. Rev. B, 47, 1993, 9973; Mauri, F. and Galli, G., ibid., 50, 1994, 4316; Ordejón, P., Drabold, D., Grumbach, M.P. and Martin, R.M., ibid., 48, 1993, 14646; ibid., 51, 1995, 1456; Kohn, W, Chem. Phys. Lett., 208, 1993, 167; Hierse, W. and Stechel, E.B., Phys. Rev. B, 50, 1994, 1781; Kim, J., Mauri, F. and Galli, G., ibid., 52, 1995, 1640; Hernández, E. and Gillan, M.J., ibid., 51, 1995, 10157; Hernández, E., Gillan, M.J. and Goringe, C.M., ibid., 53, 1996, 7147; Ordejón, P., Artacho, E. and Soler, J.M., ibid., 53, 1996, R10441.
    • (1996) Phys. Rev. B , vol.53 , pp. 7147
    • Hernández, E.1    Gillan, M.J.2    Goringe, C.M.3
  • 12
    • 0000730460 scopus 로고    scopus 로고
    • Galli, G. and Parrinello, M., Phys. Rev. Lett., 69, 1992, 3547; Mauri, F., Galli, G. and Car, R., Phys. Rev. B, 47, 1993, 9973; Mauri, F. and Galli, G., ibid., 50, 1994, 4316; Ordejón, P., Drabold, D., Grumbach, M.P. and Martin, R.M., ibid., 48, 1993, 14646; ibid., 51, 1995, 1456; Kohn, W, Chem. Phys. Lett., 208, 1993, 167; Hierse, W. and Stechel, E.B., Phys. Rev. B, 50, 1994, 1781; Kim, J., Mauri, F. and Galli, G., ibid., 52, 1995, 1640; Hernández, E. and Gillan, M.J., ibid., 51, 1995, 10157; Hernández, E., Gillan, M.J. and Goringe, C.M., ibid., 53, 1996, 7147; Ordejón, P., Artacho, E. and Soler, J.M., ibid., 53, 1996, R10441.
    • (1996) Phys. Rev. B , vol.53
    • Ordejón, P.1    Artacho, E.2    Soler, J.M.3
  • 13
    • 3543103556 scopus 로고
    • King-Smith, R.D. and Vanderbilt, D., Phys. Rev. B, 47, 1993, 1651; ibid., 48, 1993, 4442; Resta, R., Rev. Mod. Phys., 66, 1994, 899; Ortiz, G. and Martin, R.M., Phys. Rev. B, 49, 1994, 14202; Nunes, R.W. and Vanderbilt, D., ibid., 50, 1994, 17611.
    • (1993) Phys. Rev. B , vol.47 , pp. 1651
    • King-Smith, R.D.1    Vanderbilt, D.2
  • 14
    • 33747073706 scopus 로고
    • King-Smith, R.D. and Vanderbilt, D., Phys. Rev. B, 47, 1993, 1651; ibid., 48, 1993, 4442; Resta, R., Rev. Mod. Phys., 66, 1994, 899; Ortiz, G. and Martin, R.M., Phys. Rev. B, 49, 1994, 14202; Nunes, R.W. and Vanderbilt, D., ibid., 50, 1994, 17611.
    • (1993) Phys. Rev. B , vol.48 , pp. 4442
  • 15
    • 12044256522 scopus 로고
    • King-Smith, R.D. and Vanderbilt, D., Phys. Rev. B, 47, 1993, 1651; ibid., 48, 1993, 4442; Resta, R., Rev. Mod. Phys., 66, 1994, 899; Ortiz, G. and Martin, R.M., Phys. Rev. B, 49, 1994, 14202; Nunes, R.W. and Vanderbilt, D., ibid., 50, 1994, 17611.
    • (1994) Rev. Mod. Phys. , vol.66 , pp. 899
    • Resta, R.1
  • 16
    • 0000263265 scopus 로고
    • King-Smith, R.D. and Vanderbilt, D., Phys. Rev. B, 47, 1993, 1651; ibid., 48, 1993, 4442; Resta, R., Rev. Mod. Phys., 66, 1994, 899; Ortiz, G. and Martin, R.M., Phys. Rev. B, 49, 1994, 14202; Nunes, R.W. and Vanderbilt, D., ibid., 50, 1994, 17611.
    • (1994) Phys. Rev. B , vol.49 , pp. 14202
    • Ortiz, G.1    Martin, R.M.2
  • 17
    • 0001554805 scopus 로고
    • King-Smith, R.D. and Vanderbilt, D., Phys. Rev. B, 47, 1993, 1651; ibid., 48, 1993, 4442; Resta, R., Rev. Mod. Phys., 66, 1994, 899; Ortiz, G. and Martin, R.M., Phys. Rev. B, 49, 1994, 14202; Nunes, R.W. and Vanderbilt, D., ibid., 50, 1994, 17611.
    • (1994) Phys. Rev. B , vol.50 , pp. 17611
    • Nunes, R.W.1    Vanderbilt, D.2
  • 18
    • 4243942652 scopus 로고
    • Sano, T., Narita, S. and I'Haya, Y.J., Chem. Phys. Lett., 138, 1987, 291; Pipek, J. and Mezey, P.G., J. Chem. Phys., 90, 1989, 4916; Couty, M., Bayse, C.A. and Hall, M.B., Theor. Chem. Acc., 97, 1997, 96.
    • (1987) Chem. Phys. Lett. , vol.138 , pp. 291
    • Sano, T.1    Narita, S.2    I'Haya, Y.J.3
  • 19
    • 3142753249 scopus 로고
    • Sano, T., Narita, S. and I'Haya, Y.J., Chem. Phys. Lett., 138, 1987, 291; Pipek, J. and Mezey, P.G., J. Chem. Phys., 90, 1989, 4916; Couty, M., Bayse, C.A. and Hall, M.B., Theor. Chem. Acc., 97, 1997, 96.
    • (1989) J. Chem. Phys. , vol.90 , pp. 4916
    • Pipek, J.1    Mezey, P.G.2
  • 20
    • 0031285819 scopus 로고    scopus 로고
    • Sano, T., Narita, S. and I'Haya, Y.J., Chem. Phys. Lett., 138, 1987, 291; Pipek, J. and Mezey, P.G., J. Chem. Phys., 90, 1989, 4916; Couty, M., Bayse, C.A. and Hall, M.B., Theor. Chem. Acc., 97, 1997, 96.
    • (1997) Theor. Chem. Acc. , vol.97 , pp. 96
    • Couty, M.1    Bayse, C.A.2    Hall, M.B.3
  • 22
    • 36549100412 scopus 로고
    • Becke, A.D. and Edgecombe, K.E., J. Chem. Phys., 92, 1990, 5397; Savin, A., Becke, A.D., Flad, J., Nesper, R., Preuss, H. and von Schnering, H.G., Angew. Chem., 103, 1991, 421; Savin, A., Flad, H.-J., Flad, J., Preuss, H. and von Schnering, H.G., Angew. Chem., 104, 1992, 185; Silvi, B. and Savin, A., Nature, 371, 1994, 683.
    • (1990) J. Chem. Phys. , vol.92 , pp. 5397
    • Becke, A.D.1    Edgecombe, K.E.2
  • 23
    • 36549100412 scopus 로고
    • Becke, A.D. and Edgecombe, K.E., J. Chem. Phys., 92, 1990, 5397; Savin, A., Becke, A.D., Flad, J., Nesper, R., Preuss, H. and von Schnering, H.G., Angew. Chem., 103, 1991, 421; Savin, A., Flad, H.-J., Flad, J., Preuss, H. and von Schnering, H.G., Angew. Chem., 104, 1992, 185; Silvi, B. and Savin, A., Nature, 371, 1994, 683.
    • (1991) Angew. Chem. , vol.103 , pp. 421
    • Savin, A.1    Becke, A.D.2    Flad, J.3    Nesper, R.4    Preuss, H.5    Von Schnering, H.G.6
  • 24
    • 33748233327 scopus 로고
    • Becke, A.D. and Edgecombe, K.E., J. Chem. Phys., 92, 1990, 5397; Savin, A., Becke, A.D., Flad, J., Nesper, R., Preuss, H. and von Schnering, H.G., Angew. Chem., 103, 1991, 421; Savin, A., Flad, H.-J., Flad, J., Preuss, H. and von Schnering, H.G., Angew. Chem., 104, 1992, 185; Silvi, B. and Savin, A., Nature, 371, 1994, 683.
    • (1992) Angew. Chem. , vol.104 , pp. 185
    • Savin, A.1    Flad, H.-J.2    Flad, J.3    Preuss, H.4    Von Schnering, H.G.5
  • 25
    • 0027946619 scopus 로고
    • Becke, A.D. and Edgecombe, K.E., J. Chem. Phys., 92, 1990, 5397; Savin, A., Becke, A.D., Flad, J., Nesper, R., Preuss, H. and von Schnering, H.G., Angew. Chem., 103, 1991, 421; Savin, A., Flad, H.-J., Flad, J., Preuss, H. and von Schnering, H.G., Angew. Chem., 104, 1992, 185; Silvi, B. and Savin, A., Nature, 371, 1994, 683.
    • (1994) Nature , vol.371 , pp. 683
    • Silvi, B.1    Savin, A.2
  • 26
    • 0001098002 scopus 로고
    • Sporkmann, B. and Bross, H., Phys. Rev. B, 49, 1994, 10869; Fernandez, P., Dal Corso, A., Baldereschi, A. and Mauri, F., Phys. Rev. B, 55, 1997, R1909; Shukla, A., Dolg, M., Fulde, P. and Stoll, H., Phys. Rev. B, 57, 1998, 1471.
    • (1994) Phys. Rev. B , vol.49 , pp. 10869
    • Sporkmann, B.1    Bross, H.2
  • 27
    • 0542423319 scopus 로고    scopus 로고
    • Sporkmann, B. and Bross, H., Phys. Rev. B, 49, 1994, 10869; Fernandez, P., Dal Corso, A., Baldereschi, A. and Mauri, F., Phys. Rev. B, 55, 1997, R1909; Shukla, A., Dolg, M., Fulde, P. and Stoll, H., Phys. Rev. B, 57, 1998, 1471.
    • (1997) Phys. Rev. B , vol.55
    • Fernandez, P.1    Dal Corso, A.2    Baldereschi, A.3    Mauri, F.4
  • 28
    • 0000632256 scopus 로고    scopus 로고
    • Sporkmann, B. and Bross, H., Phys. Rev. B, 49, 1994, 10869; Fernandez, P., Dal Corso, A., Baldereschi, A. and Mauri, F., Phys. Rev. B, 55, 1997, R1909; Shukla, A., Dolg, M., Fulde, P. and Stoll, H., Phys. Rev. B, 57, 1998, 1471.
    • (1998) Phys. Rev. B , vol.57 , pp. 1471
    • Shukla, A.1    Dolg, M.2    Fulde, P.3    Stoll, H.4
  • 33
    • 85033906638 scopus 로고    scopus 로고
    • Private communication
    • Chiarotti, G.L., Private communication.
    • Chiarotti, G.L.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.