Superconducting gap symmetries inYBa2Cu3O7−δcompatible with electronic Raman efficiencies and the local-density-approximation band structure

1996 ◽  
Vol 54 (2) ◽  
pp. 1334-1341 ◽  
Author(s):  
Matthias Krantz
Keyword(s):  
Band Structure ◽  
Local Density Approximation ◽  
Local Density ◽  
Superconducting Gap ◽  
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.

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