Bond charge approximation for valence electron density in elemental semiconductors
作者:
V. K. Bashenov,
V. E. Gorbachev,
D. I. Marvakov,
期刊:
physica status solidi (b)
(WILEY Available online 1986)
卷期:
Volume 133,
issue 1
页码: 285-296
ISSN:0370-1972
年代: 1986
DOI:10.1002/pssb.2221330133
出版商: WILEY‐VCH Verlag
数据来源: WILEY
摘要:
AbstractThe spatial valence electron distribution in silicon and diamond is calculated in adiabatic bond charge approximation at zero temperature when bond charges have Gaussian shape and their tensor character is taken into account. Agreement between theory and experiment is achieved. For this purpose Xia's ionic pseudopotentials and Schulze‐Unger's dielectric function are used. By two additional parametersABandZ′Bthe spatial extent is described of the bond charge and local‐field corrections, respectively. The parameterZ′Baccounts for the ratio between the Coulomb and exchange correlation interactions of the valence electrons. Its silicon and diamond values have differen
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