scholarly journals Ab-initio local density approximation description of the electronic properties of zinc blende cadmium sulfide (zb-CdS)

2011 ◽  
Vol 406 (8) ◽  
pp. 1477-1480 ◽  
Author(s):  
E.C. Ekuma ◽  
L. Franklin ◽  
G.L. Zhao ◽  
J.T. Wang ◽  
D. Bagayoko
Keyword(s):  
Ab Initio ◽  
Cadmium Sulfide ◽  
Electronic Properties ◽  
Local Density Approximation ◽  
Local Density ◽  
Density Approximation ◽  
Zinc Blende

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.

scholarly journals Ab InitioStudy of Strain Effects on the Quasiparticle Bands and Effective Masses in Silicon

2015 ◽  
Vol 2015 ◽  
pp. 1-8 ◽  
Author(s):  
Mohammed Bouhassoune ◽  
Arno Schindlmayr
Keyword(s):  
Electronic Properties ◽  
Effective Mass ◽  
Local Density Approximation ◽  
Field Effect Transistors ◽  
Local Density ◽  
Energy Splitting ◽  
Density Approximation ◽  
Self Energy ◽  
Effective Masses ◽  
Structural And Electronic Properties

Usingab initiocomputational methods, we study the structural and electronic properties of strained silicon, which has emerged as a promising technology to improve the performance of silicon-based metal-oxide-semiconductor field-effect transistors. In particular, higher electron mobilities are observed inn-doped samples with monoclinic strain along the [110] direction, and experimental evidence relates this to changes in the effective mass as well as the scattering rates. To assess the relative importance of these two factors, we combine density-functional theory in the local-density approximation with theGWapproximation for the electronic self-energy and investigate the effect of uniaxial and biaxial strains along the [110] direction on the structural and electronic properties of Si. Longitudinal and transverse components of the electron effective mass as a function of the strain are derived from fits to the quasiparticle band structure and a diagonalization of the full effective-mass tensor. The changes in the effective masses and the energy splitting of the conduction-band valleys for uniaxial and biaxial strains as well as their impact on the electron mobility are analyzed. The self-energy corrections withinGWlead to band gaps in excellent agreement with experimental measurements and slightly larger effective masses than in the local-density approximation.

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