Localized-orbital description of wave functions and energy bands in semiconductors

1977 ◽  
Vol 16 (8) ◽  
pp. 3572-3578 ◽  
Author(s):  
D. J. Chadi
Keyword(s):  
Wave Functions ◽  
Energy Bands ◽  
Localized Orbital

k⋅ptheory of energy bands, wave functions, and optical selection rules in strained tetrahedral semiconductors

1995 ◽  
Vol 51 (23) ◽  
pp. 16695-16704 ◽  
Author(s):  
P. Enders ◽  
A. Bärwolff ◽  
M. Woerner ◽  
D. Suisky
Keyword(s):  
Wave Functions ◽  
Energy Bands ◽  
Selection Rules ◽  
Tetrahedral Semiconductors

Substituent effects on the electronic spectra of aromatic hydrocarbons I. A comparison of the localized-orbital and iso-conjugate-hydrocarbon models for interpreting the spectra of amino- and nitrobenzenes

1964 ◽  
Vol 278 (1372) ◽  
pp. 57-63 ◽  
Keyword(s):  
Aromatic Hydrocarbons ◽  
Configuration Interaction ◽  
Electronic Spectra ◽  
Substituent Effects ◽  
Phenyl Group ◽  
Zero Order ◽  
Wave Functions ◽  
Localized Orbital

Two models are used to analyze the spectra of aniline and nitrobenzene. These are the localized-orbital model, in which there is no delocalization of the electrons between the phenyl group and the substituent, and the iso-conjugate-hydrocarbon model, in which there is complete delocalization. Neither model is very satisfactory with zero-order wave functions and energies. Both give a satisfactory interpretation of the spectra if configuration interaction is taken into account but the localized-orbital model is rather better for calculating energies. The localized-orbital model is also more readily applied to polysubstituted benzenes.

On the Dynamical Spin Susceptibility of Paramagnetic La2CuO4

1990 ◽  
Vol 193 ◽  
Author(s):  
H. Winter ◽  
Z. Szotek ◽  
W. M. Temmerman
Keyword(s):  
Local Density ◽  
Spin Susceptibility ◽  
The Body ◽  
Wave Functions ◽  
Matrix Elements ◽  
Electron Wave ◽  
Energy Bands ◽  
Fermi Surface Nesting ◽  
The Matrix ◽  
Dynamical Spin

ABSTRACTThe self-consistent one-electron wave functions and energy bands obtained by the LMTO-ASA method within the local density approximation (LDA) are used to calculate the wave vector and frequency dependent non-interacting spin susceptibility of paramagnetic La2CuO4 in the body-centred tetragonal (bct) structure. We show that the tendency towards the antiferromagnetic instability is strongly dependent on the effects of the matrix elements which lead to a substantial depression of the susceptibility, especially near the X-point. The Fermi surface nesting properties, although important for the susceptibility, are by far not sufficient for the instability and the interband transitions turn out to be of great significance. Our results indicate that the susceptibility is at least 3 times too small to drive this system through a transition to the antiferromagnetic state, and we discuss possible reasons for this failure.

A Model Dielectric Function for Semiconductors

1975 ◽  
Vol 53 (23) ◽  
pp. 2549-2554 ◽  
Author(s):  
R. D. Grimes ◽  
E. R. Cowley
Keyword(s):  
Dielectric Function ◽  
Energy Gap ◽  
Interpolation Formula ◽  
Electron System ◽  
Wave Functions ◽  
Three Dimensions ◽  
Energy Bands ◽  
One Dimensional ◽  
Energy Gaps ◽  
The Relationship

The microscopic dielectric function is calculated for a simple model of a semiconductor, originally proposed by Penn, in which the energy bands and wave functions are those of a one-dimensional, nearly free electron system, isotropically extended to three dimensions. The dielectric function is evaluated numerically so that all unnecessary approximations are avoided. The relationship between the static dielectric constant and the energy gap is found to be[Formula: see text]where S0 is about 0.6. The results for finite wave vectors, for a range of energy gaps, have been fitted to an interpolation formula to facilitate their use.

Energy Bands and Wave Functions in Periodic Potentials

1949 ◽  
Vol 76 (11) ◽  
pp. 1602-1610 ◽  
Author(s):  
Hubert M. James
Keyword(s):  
Wave Functions ◽  
Energy Bands ◽  
Periodic Potentials
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