scholarly journals Systematic approach for simultaneously correcting the band-gap andp−dseparation errors of common cation III-V or II-VI binaries in density functional theory calculations within a local density approximation

2015 ◽  
Vol 92 (4) ◽  
Author(s):  
Jianwei Wang ◽  
Yong Zhang ◽  
Lin-Wang Wang
Keyword(s):  
Density Functional Theory ◽  
Band Gap ◽  
Local Density Approximation ◽  
Density Functional ◽  
Systematic Approach ◽  
Local Density ◽  
Density Functional Theory Calculations ◽  
Density Approximation ◽  
Functional Theory

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.

scholarly journals Effect of Hartree–Fock pseudopotentials on local density functional theory calculations

2018 ◽  
Vol 20 (27) ◽  
pp. 18844-18849 ◽  
Author(s):  
Hengxin Tan ◽  
Yuanchang Li ◽  
S. B. Zhang ◽  
Wenhui Duan
Keyword(s):  
Density Functional Theory ◽  
Band Gap ◽  
Density Functional ◽  
Local Density ◽  
Density Functional Theory Calculations ◽  
Optimal Choice ◽  
Functional Theory ◽  
Hartree Fock ◽  
Local Density Functional Theory ◽  
Local Density Functional

Optimal choice of the element-specific pseudopotential improves the band gap.

ELECTRONIC AND DYNAMICAL PROPERTIES OF MgB2 AND RELATED COMPOUNDS

2002 ◽  
Vol 16 (11n12) ◽  
pp. 1563-1569 ◽  
Author(s):  
G. PROFETA ◽  
A. CONTINENZA ◽  
F. BERNARDINI ◽  
G. SATTA ◽  
S. MASSIDDA
Keyword(s):  
Density Functional Theory ◽  
Local Density Approximation ◽  
Density Functional ◽  
Local Density ◽  
Density Approximation ◽  
Superconducting Properties ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Dynamical Properties ◽  
Related Compounds

We report a detailed study of the electronic and dynamical properties of MgB2 , BeB2 and of the AlMgB4 superlattice, within the local density approximation to the density functional theory. On the basis of our results we discuss the superconducting properties of these systems, and point to the high T c in MgB2 as a fortunate combination of events.

OPTICAL SPIN INJECTION IN SEMICONDUCTORS

2010 ◽  
Vol 24 (14) ◽  
pp. 1507-1522
Author(s):  
BERNARDO S. MENDOZA ◽  
CUAUHTÉMOC SALAZAR ◽  
J. L. CABELLOS
Keyword(s):  
Density Functional Theory ◽  
Local Density Approximation ◽  
Density Functional ◽  
Local Density ◽  
Spin Injection ◽  
Density Approximation ◽  
Functional Theory ◽  
Electronic Wavefunctions ◽  
The Density Functional Theory ◽  
Bulk Semiconductors

A theoretical review of optical spin injection for bulk semiconductors is presented. As an example, we calculated such response in bulk Si , GaAs and CdSe . For each of these systems the computation of the electronic wavefunctions and energies are obtained under the density functional theory (DFT) within the local density approximation (LDA).

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