The electronic structures of the pyrite-type disulphides (MS2, where M = Mn, Fe, Co, Ni, Cu, Zn) and the bulk properties of pyrite from local density approximation (LDA) band structure calculations

1993 ◽  
Vol 20 (4) ◽  
Author(s):  
W.M. Temmerman ◽  
P.J. Durham ◽  
D.J. Vaughan
Keyword(s):  
Band Structure ◽  
Electronic Structures ◽  
Local Density Approximation ◽  
Local Density ◽  
Density Approximation ◽  
Bulk Properties ◽  
Band Structure Calculations ◽  
Structure Calculations

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.

Site Preference of Ternary Additions in Ni3Si

1994 ◽  
Vol 364 ◽  
Author(s):  
M. Sluiter ◽  
Y. Kawazoe
Keyword(s):  
Electronic Structure ◽  
Local Density Approximation ◽  
Local Density ◽  
Electronic Structure Calculations ◽  
Site Preference ◽  
Density Approximation ◽  
Magnetic Effects ◽  
Spin Polarized ◽  
Ternary Additions ◽  
Structure Calculations

AbstractThe site preference of Al and elements in the 3rd row of the periodic table in Ni3Si was studied in a systematic way by using electronic structure calculations based on the local density approximation. Alloying elements in this intermetallic may occupy exclusively the Ni or Si sublattices, or may exhibit no particular site preference. By performing the calculations both for spin-polarized and non-spin-polarized cases, it was found that magnetism affects the computed site substitution behavior of Mn, Fe, and Co in Ni3Si. In the case of Fe, e.g., a preference for the Ni sublattice is computed when magnetic effects are ignored, but when magnetic effects are accounted for it is found that Fe has no significant site preference Specific trends regarding the site preference across the transition metal series are shown and discussed.

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