First principles study of electronic and optical properties of InAs

Open Physics ◽  
2009 ◽  
Vol 7 (4) ◽  
Author(s):  
Zhenbao Feng ◽  
Haiquan Hu ◽  
Shouxin Cui ◽  
Wenjun Wang ◽  
Canyun Lu
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Optical Absorption Coefficient ◽  
Full Potential ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Augmented Plane Wave ◽  
Electronic And Optical Properties ◽  
Linearized Augmented Plane Wave ◽  
Good Agreement

AbstractThe electronic and optical properties of InAs in core-level spectra are calculated using the full-potential linearized augmented plane wave plus local orbitials (FP-LAPW +lo) method. The real and imaginary parts of the dielectric function ε(ω), the optical absorption coefficient I(ω), the reflectivity R(ω), the refractive index n(ω), and the extinction coefficient k(ω)are calculated. All these values are in good agreement with the experimental data. The effect of spin-orbit coupling on optical properties is also investigated and found to be quite small.

Band Structure and Optical Properties of CuInSe2

2014 ◽  
Vol 894 ◽  
pp. 254-258
Author(s):  
Rong Zhen Chen ◽  
Clas Persson
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Coupling Effect ◽  
Full Potential ◽  
Spin Orbit Coupling ◽  
Generalized Gradient ◽  
Augmented Plane Wave ◽  
Generalized Gradient Approximation ◽  
Linearized Augmented Plane Wave ◽  
Good Agreement

In this work, the electronic structure and dielectric function of chalcopyrite CuInSe2 are presented. The results are based on the full-potential linearized augmented plane wave (FPLAPW) method using the generalized gradient approximation (GGA) plus an onsite Coulomb interaction U of the Cu d states. The dielectric constant, absorption coefficient and refractive index are explored by means of optical response. The spin-orbit coupling effect is considered for the calculations of electronic structure and optical properties. We find that the results based on our calculation method have good agreement compared with experimental and other earlier simulations results.

FIRST PRINCIPLES STUDY OF STRUCTURAL, ELECTRONIC AND OPTICAL PROPERTIES OF HALF-HEUSLER ALLOYS LIMGN, NaMGN AND KMGN

2016 ◽  
Vol 78 (3) ◽  
Author(s):  
Nor Safikah Masuri ◽  
R. Ahmed ◽  
A. Shaari ◽  
Bakhtiar Ul Haq ◽  
Mazmira Mohamad ◽  
...  
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Structural Parameters ◽  
Heusler Alloys ◽  
Full Potential ◽  
Generalized Gradient ◽  
Previous Theory ◽  
Augmented Plane Wave ◽  
Linearized Augmented Plane Wave ◽  
Good Agreement

In this study, we performed our calculations using the full-potential linearized-augmented plane wave (FP-LAPW) method as implemented in the WIEN2k code based on DFT. The generalized gradient functional with the Wu-Cohen (WC) parameterization was used to evaluate the structural, electronic, optical and thermoelectric properties of the materials under this study. We have calculated the structural parameters and our obtained results are in good agreement with available experimental and previous theory calculations. The density of states and band structure figures have been calculated and analyzed. The optical properties that covered by dielectric function, absorption coefficient, refractive index, extinction coefficient, reflectivity and energy-loss function have been calculated and analyzed in a range energy from 0eV to 30eV.

Structural, electronic, optical, vibrational and transport properties of CuBX2 (X = S, Se, Te) chalcopyrites

RSC Advances ◽  
2016 ◽  
Vol 6 (64) ◽  
pp. 59527-59540 ◽  
Author(s):  
S. Bagci ◽  
Battal G. Yalcin ◽  
H. A. Rahnamaye Aliabad ◽  
S. Duman ◽  
B. Salmankurt
Keyword(s):  
Optical Properties ◽  
Plane Wave ◽  
Transport Properties ◽  
Full Potential ◽  
Augmented Plane Wave ◽  
Electronic And Optical Properties ◽  
Linearized Augmented Plane Wave

The structural, electronic and optical properties of CuBX2 (X = S, Se, Te) compounds have been studied using the full-potential (linearized) augmented plane-wave (FP(L)APW) method.

First-principles calculations of electronic and magnetic properties of XMn2Y2 (X = Ca, Sr; Y = Sb, Bi) compounds

2019 ◽  
Vol 33 (18) ◽  
pp. 1950199
Author(s):  
Zeshan Zada ◽  
A. Laref ◽  
G. Murtaza ◽  
Aurang Zeb ◽  
A. Yar
Keyword(s):  
Magnetic Properties ◽  
First Principles ◽  
Full Potential ◽  
First Principles Calculations ◽  
Generalized Gradient ◽  
Spin Configuration ◽  
Augmented Plane Wave ◽  
Electronic And Magnetic Properties ◽  
Magnetic Stability ◽  
Linearized Augmented Plane Wave

We have examined the magnetic stability; antiferromagnetic (AFM) ordering; electronic and magnetic properties of composition XMn2Y2 (X = Ca, Sr; Y = Sb, Bi) using framework of full-potential linearized augmented plane wave (FP-LAPW) method within generalized gradient (PBE-GGA) approximations in AFM phase. We have specified that AFM state is most suitable for these compounds as compared to other configurations at their relaxed lattice parameters. An AFM spin configuration of Mn atoms is shown to be impressive state for these compounds. Based on its electronic properties, these compounds have a metallic nature in Paramagnetic (PM) but in AFM phase it shows different nature from PM phase. From a suitable phase, it has been cleared that both Mn atoms well-adjusted antiferromagnetically.

First-principles calculations to investigate structural, electronic and optical properties of (ZnSe)n/(ZnTe)n superlattices

2020 ◽  
Author(s):  
Messaoud Caid
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Density Functional ◽  
Correlation Energy ◽  
Local Density ◽  
Full Potential ◽  
First Principles Calculations ◽  
Electronic And Optical Properties ◽  
Lmto Method ◽  
Binary Compounds

An investigation into the structural, electronic and optical properties of superlattices(SLs) (ZnSe)n/(ZnTe)n was conducted using first principles calculations based on density functional theory (DFT). The total energies were calculated within the full-potential linear muffin-tin orbital (FP-LMTO) method augmented by a plane-wave basis (PLW), implemented in LmtART 7.0 code. The effects of the approximations to the exchange-correlation energy were treated by the local density approximation (LDA). The ground state properties of (ZnSe)n/(ZnTe)n binary compounds are determined and compared with the available data. It is found that the superlattice (n-n: 1-1, 2-2 and 3-3) band gaps vary depending on the layers used. The optical constants, including the dielectric function ε(w), the refractive index n(w) and the reflectivity R(w), are calculated for radiation energies up to 35eV.

High Pressure Studies of Polyaromatic Molecilar Crystals: Optical and Electronic Properties from first Principles

2001 ◽  
Vol 665 ◽  
Author(s):  
Kerstom Weinmeier ◽  
Peter Puschning ◽  
Claudia Ambrosch-Drax ◽  
Georg Heimel ◽  
Egbert Zojer ◽  
...  
Keyword(s):  
First Principles ◽  
Intramolecular Interactions ◽  
Full Potential ◽  
Electrical And Optical Properties ◽  
Augmented Plane Wave ◽  
X Ray ◽  
Aromatic Molecules ◽  
High Pressure Studies ◽  
Optical And Electronic Properties ◽  
Linearized Augmented Plane Wave

Molecular crystals based on conjugated aromatic molecules have attracted a lot of interest, since their combined electrical and optical properties enable them many technical applicatins. The optical features and the anisotropic electron mobility strongly depend on the crystalline structure of such materials, which itself is determined by the inter-and intramolecular interactions. We investigate those interactions by performing full potential linearized augmented plane wave (FP-LAPW) band structure calculcations accompanied by X-ray [powder diffraction experiments imder hydrpstatoc [ressure up to 50 κbar. In this work we focus on the compounds anthracene and para-terphenyl and report their internal geometry, electronic structure and optical spectra as a functionof pressure.

Electronic and optical properties of ZnSxSe1−x alloys

Open Physics ◽  
2009 ◽  
Vol 7 (2) ◽  
Author(s):  
Zhenbao Feng ◽  
Haiquan Hu ◽  
Shouxin Cui
Keyword(s):  
Experimental Data ◽  
Optical Properties ◽  
Band Structure ◽  
Density Of States ◽  
Absorption Edge ◽  
First Principles ◽  
Semiconductor Alloys ◽  
Electronic And Optical Properties ◽  
Spectral Peaks ◽  
Good Agreement

AbstractA series of calculations from first principles have been carried out to study structural, electronic, and optical properties of ZnSxSe1−x alloys. Our results show that the lattice constant scales linearly with sulfur composition. The imaginary parts of the dielectric function are calculated, which are in good agreement with the experimental data. We have also interpreted the origin of the spectral peaks on the basis of band structure and density of states. Additionally, we find that no bowing effect in the absorption edge is observed, unlike other II-VI semiconductor alloys.

First-Principles Calculations and the Thermodynamics of Cementite

2010 ◽  
Vol 638-642 ◽  
pp. 3319-3324 ◽  
Author(s):  
Jae Hoon Jang ◽  
In Gee Kim ◽  
H.K.D.H. Bhadeshia
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Full Potential ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Augmented Plane Wave ◽  
Plane Wave Method ◽  
Lattice Constants ◽  
Unit Cells ◽  
Linearized Augmented Plane Wave

Thermodynamic data for the substitution of silicon and manganese in cementite have been estimated using first-principles methods in order to aid the design of steels where it is necessary to control the precipitation of this phase. The need for the calculations arises from the fact that for silicon the data cannot be measured experimentally; manganese is included in the analysis to allow a comparison with its known behaviour. The calculations for Fe3C, (Fe11Si4c)C4, (Fe11Si8d)C4, (Fe11Mn4c)C4 and (Fe11Mn8d)C4 are based on the total energy all-electron full-potential linearized augmented plane-wave method within the generalized gradient approximation to density functional theory. The output includes the ground state lattice constants, atomic positions and bulk moduli. It is found that (Fe11Si4c)C4 and (Fe11Si8d)C4 have about 52 and 37 kJ greater formation energy when compared with a mole of unit cells of pure cementite, whereas the corresponding energy for (Fe11Mn4c)C4 and (Fe11Mn8d)C4 is less by about 5 kJ mol1. These results for manganese match closely with published trends and data; a similar comparison is not possible for silicon but we correctly predict that the solubility in cementite should be minimal.

Structural and Electronic Properties of Narrow Gap Zincblende and Chalcopyrite Compounds

1990 ◽  
Vol 193 ◽  
Author(s):  
T.M. de Pascale ◽  
F. Meloni ◽  
M. Serra ◽  
S. Massidda ◽  
A. Continenza ◽  
...  
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Full Potential ◽  
Narrow Gap ◽  
Augmented Plane Wave ◽  
Bulk Semiconductors ◽  
Structural And Electronic Properties ◽  
Indium Compounds ◽  
Linearized Augmented Plane Wave ◽  
Ternary Semiconductors

ABSTRACTIndium compounds and corresponding epitaxially grown superlattices have provided good single crystals suitable for accurate experimental measurements and have added new interest to the study of the constituent bulk semiconductors and the II-IV-V2 chalcopyrite crystal phases. This paper reports results of structural and electronic properties of narrow gap binary and ternary semiconductors determined selfconsistently from first principles using both the full potential linearized augmented plane wave (FLAPW) and norm-conserving pseudopotentials (PP) total-energy methods.

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