First-principles electronic structure of Si, Ge, GaP, GaAs, ZnS, and ZnSe. I. Self-consistent energy bands, charge densities, and effective masses

Wang, C. S.; Klein, Bern

doi:10.1103/physrevb.24.3393

Cited by 334 publications

(84 citation statements)

References 92 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…1, 1.547. At the bond midpoint, the present charge density peaks at 0.61 e,~ -3 and shows close agreement with previously reported experimental and theoretical maps (Wang & Klein, 1981;Yin & Cohen, 1983;Spackman, 1986), except for details such as the twin peak feature reported in the static valence density maps. Although the maximum of --,0.77e,~ -3 in the previous density represents a different value, the base part of the bond charge appears to be identical to that of the new density as seen in Fig.…”

Section: The Value Of the Forbidden F(222)supporting

confidence: 91%

“…Furthermore, the sharp maximum at the bond midpoint has been argued to be inconsistent with previous theoretical (e.g. Wang & Klein, 1981;Yin & Cohen, 1983) and experimental (Spackman, 1986) valence densities. In contrast, the MEM density of Be based on single-crystal data (Larsen & Hansen, 1984) is quite smooth and such fine features do not appear (Takata, Sakata, Kumazawa, Larsen & Iversen, 1994;Iversen, Larsen, Souhassou & Takata, 1995).…”

Section: The Mem Charge Density Of Si Obtained Previouslymentioning

confidence: 76%

See 1 more Smart Citation

The Influence of the Completeness of the Data Set on the Charge Density Obtained with the Maximum-Entropy Method. A Re-examination of the Electron-Density Distribution in Si

Takata¹,

Sakata²

1996

Acta Cryst Sect A

View full text Add to dashboard Cite

The charge densities derived with the maximum-entropy method (MEM) may be influenced to some extent by the completeness of the data set. In order to examine the effects of the incompleteness, structure-factor data of Si measured by the PendellOsung method [Saka & Kato (1986). Acta Cryst. A42, 469-478] were re-analysed by the MEM. This data set is incomplete: it contains all space-group-allowed reflections with sin 0/2 = 0.86i -I, and in addition 844 and 880 with sin0/2 = 1.04,~, -1. Results of a MEM analysis of the complete subset of data are compared with those from the full but incomplete set published previously [Sakata & Sato (1990). Acta Cryst. A46, 263-270]. The smaller but complete set was found to give a smooth charge-density distribution that is consistent with previous theoretical work. It is found that the sharp peak maximum at the bond midpoint reported previously is exaggerated owing to the highest-order reflection 880. The completeness of the data set appears to be one of the key factors for obtaining reliable charge densities with MEM. The incompleteness of the data set may cause non-physical fine features of the MEM density distribution.

show abstract

Section: The Value Of the Forbidden F(222)supporting

confidence: 91%

Section: The Mem Charge Density Of Si Obtained Previouslymentioning

confidence: 76%

The Influence of the Completeness of the Data Set on the Charge Density Obtained with the Maximum-Entropy Method. A Re-examination of the Electron-Density Distribution in Si

Takata¹,

Sakata²

1996

Acta Cryst Sect A

View full text Add to dashboard Cite

show abstract

“…The map of Pwl reported by Wang & Klein (1981) compares favourably with the results in Fig. 5, having rectangular bond contours, with a plateau level of ---0.58cA -3, and a peak behind the nuclei of ---0.38 e A -3.…”

Section: (I) Deformation Densitysupporting

confidence: 69%

“…Only one theoretical calculation of Ap(r) in bulk Si is known to us, that by Wang & Klein (1981). The bond peak obtained in that work is only --0.16 e/~-3, with a deficit behind the nucleus of --0.08 e A -s. The bond peak compares poorly with both the model and Fourier results obtained above.…”

Section: (I) Deformation Densitymentioning

confidence: 94%

The electron distribution in silicon. A comparison between experiment and theory

Spackman¹

1986

Acta Cryst Sect A

View full text Add to dashboard Cite

T. JANSSEN 271 would give the 12 vertices of an icosahedron and locally icosahedral symmetry, which is, of course, in conflict with periodicity, but as we have seen not with quasi-periodicity. I thank J. C. Toledano, R. Struikmans and the referee for pointing out relevant references. AbstractDeformation and valence-electron densities in silicon are derived via Fourier summation and multipole refinement of highly accurate measurements of X-ray structure factors. These results provide a new perspective for the comparison between theory and experiment. The model electron density derived from experiment is in quantitative agreement with recent solid-state calculations, but not with earlier experimental results reported by Yang & Coppens [Solid State Commun. (1974), 15, 1555-1559.

show abstract

“…One of the few theoretical calculations of zip(r) that has been published is by Wang & Klein (1981). They found a maximum in zip of 0.16 e A -3 using a linear combination of Gaussian orbitals (LCGO) method, a value which is smaller than the present one and than the experimental values.…”

Section: Deformation Densitycontrasting

confidence: 53%

Calculation of the electron density distribution in silicon by the density-functional method. Comparison with X-ray results

Velders¹,

Feil²

1989

Acta Crystallogr Sect B

View full text Add to dashboard Cite

Quantum-chemical density-functional theory (DFT) calculations, using the local-density approximation (LDA), have been performed for hydrogen-bounded silicon clusters to determine the electron density distribution of the Si-Si bond. The density distribution in the bonding region is compared with calculated and X-ray values of the bond in the crystal and found to be in good agreement. Using Hirshfeld's method for charge partitioning, a central Si atom was isolated and used for building a crystal. The corresponding structure factors agree very well (R < 0.14%) with experimental ones obtained by the Pendell6sung method.

show abstract

First-principles electronic structure of Si, Ge, GaP, GaAs, ZnS, and ZnSe. I. Self-consistent energy bands, charge densities, and effective masses

Cited by 334 publications

References 92 publications

The Influence of the Completeness of the Data Set on the Charge Density Obtained with the Maximum-Entropy Method. A Re-examination of the Electron-Density Distribution in Si

The Influence of the Completeness of the Data Set on the Charge Density Obtained with the Maximum-Entropy Method. A Re-examination of the Electron-Density Distribution in Si

The electron distribution in silicon. A comparison between experiment and theory

Calculation of the electron density distribution in silicon by the density-functional method. Comparison with X-ray results

Contact Info

Product

Resources

About