Nonlocal-density approximation to exchange and correlation: Effect on the silicon band structure

1981 ◽  
Vol 24 (6) ◽  
pp. 3468-3473 ◽  
Author(s):  
G. P. Kerker
Keyword(s):  
Band Structure ◽  
Correlation Effect ◽  
Density Approximation ◽  
Silicon Band Structure ◽  
Exchange And Correlation

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.

Structural and electronic properties of zincblende phase of TlxGa1−x AsyP1−y quaternary alloys: First-principles study

Open Physics ◽  
2013 ◽  
Vol 11 (12) ◽  
Author(s):  
Sinem Gulebaglan ◽  
Emel Dogan ◽  
Murat Aycibin ◽  
Mehmet Secuk ◽  
Bahattin Erdinc ◽  
...  
Keyword(s):  
Band Structure ◽  
Band Gap ◽  
Electronic Properties ◽  
First Principles ◽  
Local Density ◽  
Density Approximation ◽  
Quaternary Alloys ◽  
Lattice Constants ◽  
Vegard’S Law ◽  
Structural And Electronic Properties

AbstractUsing the first-principles band-structure method, we have calculated the structural and electronic properties of zincblende TlAs, TlP, GaAs and GaP compounds and their new semiconductor TlxGa1−x AsyP1−y quaternary alloys. Structural properties of these semiconductors are obtained with the Perdew and Wang local-density approximation. The lattice constants of TlxGa1−x As, TlxGa1−x P ternary and TlxGa1−x AsyP1−y quaternary alloys were composed by Vegard’s law. Our investigation on the effect of the doping (Thallium and Arsenic) on lattice constants and band gap shows a non-linear dependence for TlxGa1−x AsyP1−y quaternary alloys. The band gap of TlxGa1−x AsyP1−y , E g(x, y) concerned by the compositions x and y. To our awareness, there is no theoretical survey on TlxGa1−x AsyP1−y quaternary alloys and needs experimental verification.

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