Journal ArticleDOI
First-principles study of the ternary semiconductor alloys (Ga,Al)(As,Sb)
F. El Haj Hassan,F. El Haj Hassan,A. Breidi,A. Breidi,S. Ghemid,Bouhalouane Amrani,H. Meradji,Olivier Pagès +7 more
TLDR
In this paper, Wu et al. investigated the effect of composition on lattice constant, bulk modulus, ionicity, band gap, effective mass and refractive index for ternary alloys.About:
This article is published in Journal of Alloys and Compounds.The article was published on 2010-06-04. It has received 54 citations till now. The article focuses on the topics: Ternary operation & Band gap.read more
Citations
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DFT characterization of cadmium doped zinc oxide for photovoltaic and solar cell applications
TL;DR: In this paper, a comparative density functional theory (DFT) study of zinc-blend (ZB) and wurtzite (WZ) ZnO doped with Cd was performed.
Journal ArticleDOI
Vacancies and defect levels in III-V semiconductors
TL;DR: In this paper, the formation of vacancies in III-V semiconductors was investigated for a range of charges (−3≤q≤3) as a function of the Fermi level and under different growth conditions.
Journal ArticleDOI
Electronic Band Structures of the Highly Desirable III–V Semiconductors: TB-mBJ DFT Studies
Gul Rehman,Muhammad Shafiq,Saifullah,Rashid Ahmad,S. Jalali-Asadabadi,Muhammad Maqbool,Imad Khan,H. Rahnamaye-Aliabad,Iftikhar Ahmad +8 more
TL;DR: In this article, the experimental and theoretical results of the exact band gaps are quite challenging and sometimes tricky, and the main reason of the ineffectiveness of the theoretical band gaps is their mixed bonding character, where large proportions of electrons reside outside atomic spheres in the intestinal regions.
Journal ArticleDOI
Study of wurtzite and zincblende GaN/InN based solar cells alloys: First-principles investigation within the improved modified Becke–Johnson potential
Bakhtiar Ul Haq,Rashid Ahmed,Amiruddin Shaari,F. El Haj Hassan,Mohammed Benali Kanoun,Souraya Goumri-Said +5 more
TL;DR: In this paper, the structural, electronic and optical properties of GaInN alloys with different In concentration using first-principles methodology with density function theory with generalized gradient approximations (GGA) and modified Becke-Johnson (mBJ) potential are investigated.
Journal ArticleDOI
Mutual alloying of XAs (X = Ga, In, Al) materials: Tuning the optoelectronic and thermodynamic properties for solar energy applications
Bakhtiar Ul Haq,Rashid Ahmed,F. El Haj Hassan,Rabah Khenata,Mohd Khalid Kasmin,Souraya Goumri-Said +5 more
TL;DR: In this article, the structural, electronic and thermodynamic properties of the mutual alloying of the versatile XAs (X = Ga, In, Al) materials in order to improve their efficiency and enhance their range of technological applications using state of the art first-principle method using state-of-the-art first principles method.
References
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Journal ArticleDOI
Generalized Gradient Approximation Made Simple
TL;DR: A simple derivation of a simple GGA is presented, in which all parameters (other than those in LSD) are fundamental constants, and only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked.
Journal ArticleDOI
Self-Consistent Equations Including Exchange and Correlation Effects
Walter Kohn,L. J. Sham +1 more
TL;DR: In this paper, the Hartree and Hartree-Fock equations are applied to a uniform electron gas, where the exchange and correlation portions of the chemical potential of the gas are used as additional effective potentials.
Journal ArticleDOI
Inhomogeneous Electron Gas
P. C. Hohenberg,Walter Kohn +1 more
TL;DR: In this article, the ground state of an interacting electron gas in an external potential was investigated and it was proved that there exists a universal functional of the density, called F[n(mathrm{r})], independent of the potential of the electron gas.
Journal ArticleDOI
The Elastic Behaviour of a Crystalline Aggregate
TL;DR: The connection between the elastic behavior of an aggregate and a single crystal is considered in this article, with special reference to the theories of Voigt, Reuss, and Huber and Schmid.
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Generalized Gradient Approximation Made Simple
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