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Volumn 69, Issue 12, 2000, Pages 3773-3776

Theory of composite-band Wannier states and order-N electronic-structure calculations

Author keywords

ab initio electronic structure theory; Diamond structure solids; Large scale simulation; Order N method; Wannier state

Indexed keywords

EID: 0034552034 PISSN: 00319015 EISSN: None Source Type: Journal
DOI: 10.1143/JPSJ.69.3773 Document Type: Article

Times cited : (22)

References (14)

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- Ordejón, P.¹

2
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- (1999) Rev. Mod. Phys. , vol.71 , pp. 1085
- Goedecker, S.¹

3
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- (1994) Phys. Rev. B , vol.50 , pp. 4316
- Mauri, F.¹ Galli, G.²

4
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- F. Mauri and G. Galli: Phys. Rev. B 50 (1994) 4316; P. Ordejón, D. A. Drabold, R. M. Martin and M. P. Grumbach: Phys. Rev. B 51 (1995) 1456.
- (1995) Phys. Rev. B , vol.51 , pp. 1456
- Ordejón, P.¹ Drabold, D.A.² Martin, R.M.³ Grumbach, M.P.⁴

5
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- Kohn, W.¹

6
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- (1997) Phys. Rev. B , vol.56 , pp. 12847
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7
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- W. H. Freeman and Company, San Francisco
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- (1980) Electronic Structure and the Properties of Solids
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8
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- The present definition of the metallicity is different from ref. 5 by a factor 1.11
- The present definition of the metallicity is different from ref. 5 by a factor 1.11.

9
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11
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13
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- WS should be an effective mass. In general, this might be true, but the analysis of this letter shows that the WS for the diamond-structure solids is very similar to a bonding orbital and such an effective mass should be that of a bare electron (1 a.u.)
- WS should be an effective mass. In general, this might be true, but the analysis of this letter shows that the WS for the diamond-structure solids is very similar to a bonding orbital and such an effective mass should be that of a bare electron (1 a.u.).

14
- 85037464357
- The definitions and relations of the present TB parameters are given in ref. 5 or other standard textbooks
- The definitions and relations of the present TB parameters are given in ref. 5 or other standard textbooks.

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