Band-structure calculation for GaAs and Si beyond the local-density approximation

1985 ◽  
Vol 31 (6) ◽  
pp. 3680-3688 ◽  
Author(s):  
F. Manghi ◽  
G. Riegler ◽  
C. M. Bertoni ◽  
G. B. Bachelet
Keyword(s):  
Band Structure ◽  
Local Density Approximation ◽  
Local Density ◽  
Structure Calculation ◽  
Band Structure Calculation ◽  
Density Approximation

THE PROBLEM OF THE BAND GAP IN LDA CALCULATIONS

2007 ◽  
Vol 14 (03) ◽  
pp. 481-487 ◽  
Author(s):  
I. N. YAKOVKIN ◽  
P. A. DOWBEN
Keyword(s):  
Density Functional Theory ◽  
Band Structure ◽  
Band Gap ◽  
Local Density Approximation ◽  
Density Functional ◽  
Local Density ◽  
Fine Tuning ◽  
Density Approximation ◽  
Functional Theory ◽  
Basic Physics

In calculating band structure, the local density approximation and density functional theory are widely popular and do reproduce a lot of the basic physics. Regrettably, without some fine tuning, the local density approximation and density functional theory do not generally get the details of the experimental band structure correct, in particular the band gap in semiconductors and insulators is generally found to be too small when compared with experiment. For experimentalists using commercial packages to calculate the electronic structure of materials, some caution is indicated, as some long-standing problems exist with the local density approximation and density functional theory.

FIRST-PRINCIPLES STUDIES ON THE ELECTRONIC STRUCTURE OF BaCuSi2O6

2010 ◽  
Vol 24 (14) ◽  
pp. 2205-2210
Author(s):  
T. JEONG
Keyword(s):  
Electronic Structure ◽  
First Principles ◽  
Density Functional ◽  
Local Density ◽  
Structure Calculation ◽  
Band Structure Calculation ◽  
Density Approximation ◽  
Structure And Properties ◽  
Functional Theory ◽  
The Density Functional Theory

The electronic properties of BaCuSi 2 O 6 are studied by band structure calculation based on the density functional theory within local density approximation. We find that the electronic structure and properties are dominated by the layered character of the crystal structure arising from the in plane Cu 3d and O 2p electron interactions.

The Effects of Molecular Orientation on the Electronic Structure of the Solid Fullerites

1994 ◽  
Vol 349 ◽  
Author(s):  
Bing-Lin Gu ◽  
Yutaka Maruyama ◽  
Jing-Zhi Yu ◽  
Kaoru Ohno ◽  
Yoshiyuki Kawazoe
Keyword(s):  
Electronic Structure ◽  
Molecular Orientation ◽  
Local Density ◽  
Structure Calculation ◽  
Band Structure Calculation ◽  
Full Potential ◽  
Density Approximation ◽  
Self Consistent ◽  
Homo And Lumo ◽  
Photoemission Data

ABSTRACTThe effects of C60 molecular orientation and rotation on the electronic structure of fcc C60 solid have been investigated by performing a band structure calculation with self-consistent mixed-basis all electron and full-potential approach within local density approximation. We present an angle-dependent density of states of HOMO and LUMO bands, which should be compared to the angle-resolved photoemission data.

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