Self-Consistent Orthogonalized-Plane-Wave Energy-Band Study of Silicon

Stukel, D. J.; Euwema, R. N.

doi:10.1103/physrevb.1.1635

Cited by 119 publications

(22 citation statements)

References 33 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Such a systematic discrepancy strongly suggests an inappropriate core contribution added to the Fourier-transformed valence densities obtained by these authors. A systematic difference is also seen in the S1 set of Stukel & Euwema (1970), where I Foxpl is uniformly less than I F,.oorl-Such errors prevent us from making strong conclusions based on agreement indices alone. Based on the R factors in Table 4, three sets by Stukel & Euwema (1970) and those by Heaton & Lafon (1981) and by Wang & Klein (1981) stand out from the rest.…”

Section: (Iii) Comparison With Theoretical Structure Factorsmentioning

confidence: 97%

“…A systematic difference is also seen in the S1 set of Stukel & Euwema (1970), where I Foxpl is uniformly less than I F,.oorl-Such errors prevent us from making strong conclusions based on agreement indices alone. Based on the R factors in Table 4, three sets by Stukel & Euwema (1970) and those by Heaton & Lafon (1981) and by Wang & Klein (1981) stand out from the rest. The Hartree-Fock calculation of Dovesi et al (1981) is noticeably inferior, as it substantially overestimates all key low-angle reflections, while underestimating the important 222 reflection by 40%.…”

Section: (Iii) Comparison With Theoretical Structure Factorsmentioning

confidence: 97%

“…We compare twelve calculations of structure factors, either for the total electron density, or for the valence density. These are taken from Yin & Cohen (1982), Dovesi, Causa & Angonoa (1981), Wang & Klein (1981 ), Heaton & Lafon (1981 ), Zunger (1980), Zunger & Cohen (1979), Tejedor & Verges (1979), Chelikowsky & Cohen (1974) and Stukel & Euwema (1970). These publications report varying numbers of structure factors, and in the cases of Tejedor & Verges (1979) and Chelikowsky & Cohen (1974) only valence density structure factors.…”

Section: (Iii) Comparison With Theoretical Structure Factorsmentioning

confidence: 99%

“…To these we add core contributions obtained from the densitylocalized K and L shells used for the pseudoatom refinements (Stewart, 1980). We include both the local and nonlocal pseudopotential results from Chelikowsky & Cohen (1974), and four sets of results (1981) 0.73 11 Wang & Klein (1981) 0.50 10 Heaton & Lafon (1981) 0.45 8 Zunger & Cohen (1979);Zunger (1980) 1 from Stukel & Euwema (1970), labelled by those authors as S1, KSG, S1-RHF and KSG-RHF.…”

Section: (Iii) Comparison With Theoretical Structure Factorsmentioning

confidence: 99%

See 3 more Smart Citations

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

Section: (Iii) Comparison With Theoretical Structure Factorsmentioning

confidence: 97%

Section: (Iii) Comparison With Theoretical Structure Factorsmentioning

confidence: 97%

Section: (Iii) Comparison With Theoretical Structure Factorsmentioning

confidence: 99%

Section: (Iii) Comparison With Theoretical Structure Factorsmentioning

confidence: 99%

See 2 more Smart Citations

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

Spackman¹

1986

Acta Cryst Sect A

View full text Add to dashboard Cite

show abstract

“…There is only a small difference in R factors between the two different methods used for calculating the Fhkt'S of the SisH~s cluster. The differences in the density distribution in the different bonding regions of an Si atom in the SisH~8 cluster have apparently little influence on the Fhkl' S. Spackman (1986) lists in his paper the R factors corresponding to various theoretical calculations like those from Yin & Cohen (1982) and Stukel & Euwema (1970). Those R factors vary between 0.35 and 1.49%, all much larger than the values we have calculated.…”

Section: Y Ifobslmentioning

confidence: 60%

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