Role of Local Density Approximation in structure and electronic properties of InxGa1−xAs alloys

2007 ◽  
Author(s):  
A. Uzel ◽  
P. Durmuş ◽  
M. Çakmak ◽  
S. Özçelik
Keyword(s):  
Electronic Properties ◽  
Local Density Approximation ◽  
Local Density ◽  
Density Approximation

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.

scholarly journals Structural and electronic properties of perovskite hydrides ACaH3 (A=Cs and Rb)

BIBECHANA ◽  
2015 ◽  
Vol 13 ◽  
pp. 94-99
Author(s):  
S Lamichhane ◽  
B Aryal ◽  
GC Kaphle ◽  
NP Adhikari
Keyword(s):  
Electronic Properties ◽  
High Frequency ◽  
Potential Distribution ◽  
Local Density ◽  
Ultra Violet ◽  
Band Gaps ◽  
Density Approximation ◽  
Structural And Electronic Properties ◽  
Direct Band

We have performed structural properties, electronic properties, charge density and potential distribution of CsCaH3 and RbCaH3 using TB-LMTO-ASA approach under local density approximation.  Our findings show that both CsCaH3 and RbCaH3 are non-magnetic and then insulators with estimated direct band gaps (M-M) of 3.15 eV and 3.17 eV respectively. Our estimated values of band gap suggest to both materials as better candidate for the high frequency ultra-violet devices. Furthermore, role of corner atoms in perovskite hydrides are also presented in this study. Present calculations agree well with the previous work.BIBECHANA 13 (2016) 94-99

Sign in / Sign up

Export Citation Format

Share Document