Elastic constants of polycrystalline Al and TiN calculated by an ab initiomethod within the local-density approximation

2001 ◽  
Vol 16 (8) ◽  
pp. 2293-2297
Author(s):  
Ming Zhang ◽  
Jiang Shen ◽  
Jiawen He
Keyword(s):  
Density Functional Theory ◽  
Single Crystal ◽  
Ab Initio ◽  
Elastic Constants ◽  
Local Density Approximation ◽  
Density Functional ◽  
Local Density ◽  
Density Approximation ◽  
Functional Theory ◽  
Cubic Materials

The three single-crystal elastic constants of the cubic materials Al and TiN were calculated by an ab initio method within the local-density approximation of density-functional theory. The values were compared with experiment and averaged by the Kroner method to give polycrystalline results. The results agree well with experiment.

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.

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.

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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