Accurate valence band width of diamond

I. Jiménez; L. J. Terminello; D. G. J. Sutherland; J. A. Carlisle; E. L. Shirley; F. J. Himpsel

doi:10.1103/physrevb.56.7215

Accurate valence band width of diamond

Physical Review B ◽

10.1103/physrevb.56.7215 ◽

1997 ◽

Vol 56 (12) ◽

pp. 7215-7221 ◽

Cited By ~ 43

Author(s):

I. Jiménez ◽

L. J. Terminello ◽

D. G. J. Sutherland ◽

J. A. Carlisle ◽

E. L. Shirley ◽

...

Keyword(s):

Valence Band ◽

Band Width ◽

Valence Band Width

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Experimental determination of valence band width and configuration interaction in sodium chloride

Solid State Communications ◽

10.1016/0038-1098(71)90609-0 ◽

1971 ◽

Vol 9 (18) ◽

pp. 1571-1573 ◽

Cited By ~ 12

Author(s):

J.M. Thomas ◽

I. Adams ◽

M. Barber

Keyword(s):

Sodium Chloride ◽

Experimental Determination ◽

Valence Band ◽

Configuration Interaction ◽

Band Width ◽

Valence Band Width

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Pressure variation of the valence band width in Ge: A self-consistent GW study

Physical Review B ◽

10.1103/physrevb.79.153203 ◽

2009 ◽

Vol 79 (15) ◽

Cited By ~ 8

Author(s):

P. Modak ◽

A. Svane ◽

N. E. Christensen ◽

T. Kotani ◽

M. van Schilfgaarde

Keyword(s):

Valence Band ◽

Pressure Variation ◽

Band Width ◽

Self Consistent ◽

Valence Band Width

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Core Level Shifts and Grain Boundary Cohesion

Microscopy and Microanalysis ◽

10.1017/s1431927600023953 ◽

1998 ◽

Vol 4 (S2) ◽

pp. 766-767

Author(s):

D. A. Muller

Keyword(s):

Charge Transfer ◽

Valence Band ◽

Core Level ◽

Level Shift ◽

The Core ◽

Metallic Interfaces ◽

Level Shifts ◽

Electron Energy Loss ◽

Valence Band Width

The role of core level shifts at metallic interfaces has often been ignored in electron energy loss spectroscopy (EELS) even though very small changes in bond length can lead to large core level shifts. However, the popular interpretation of core level shifts as measures of charge transfer is highly problematic. For instance, in binary alloys systems, the core level shifts can be the same sign for both atomic constituents[l]. The simple interpretation would require that both atomic species had lost or gained charge. Further, the signs of the core level shifts can be opposite to those expected from electronegativity arguments[2]. A core level shift (CLS) is still possible, even when no charge transfer occurs. As illustrated in Fig. 1, if the valence band width is increased, the position of the center of the valence band with respect to the Fermi energy will change (as the number of electrons remains unchanged).

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Electronic Properties and Stability of Silicon Nanoclusters Passivated by Hydrogen

Solid State Phenomena ◽

10.4028/www.scientific.net/ssp.233-234.562 ◽

2015 ◽

Vol 233-234 ◽

pp. 562-566 ◽

Cited By ~ 2

Author(s):

Vladimir Baturin ◽

Sergey Lepeshkin ◽

Nikita Matsko ◽

Yurii Uspenskii

Keyword(s):

Valence Band ◽

Density Functional ◽

Silicon Nanoclusters ◽

Reaction Energy ◽

Hydrogen Atoms ◽

Functional Theory ◽

Cluster Geometry ◽

Homo Lumo ◽

Valence Band Width ◽

Existing Data

The total energy, geometry and electronic spectra of nanoclusters \shm{} ($m=0\ldots11$) are calculated using the evolutionary algorithm and density functional theory (DFT). It is shown, that the features of electron spectrum, namely HOMO-LUMO gap and valence band width, correlate with cluster geometry and stability. The HOMO-LUMO gap becomes wider as the number of hydrogen atoms increases whereas the width of valence band gets lower. The widening of the band gap indicates the increasing of cluster stability which is consistent with existing data on reaction energy.

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