scholarly journals Structural, Electronic and Optical Properties of ScxGa1-xP Alloys An: Ab Initio Study

2021 ◽  
Vol 0 (0) ◽  
Author(s):  
Beloufa Nabil ◽  
Ismail Ouadha ◽  
Cherchab Youcef ◽  
Souad Louhibi-Fasla ◽  
Bekheira Samir ◽  
...  
Keyword(s):  
Dielectric Constant ◽  
Optical Properties ◽  
Ambient Pressure ◽  
Full Potential ◽  
Ab Initio Study ◽  
Electronic And Optical Properties ◽  
Exchange Correlation ◽  
Optical Gap ◽  
Vegard’S Law ◽  
Good Agreement

Abstract The structural, electronic and optical properties of the of ScxGa1-xP alloys have been investigated by using the full-potential plane-wave FP-LAPW method as implemented in the Wien2k code. The exchange-correlation (XC) energy of electrons was treated using the Perdewe-Burke-Ernzerhof parametrization (PBEGGA), and the Tran-Blaha modified Beck-Johnson potential (TB–mBJ). The lattice constant and the bulk modulus have been calculated and analyzed where a deviation from Végard’s law is observed for both. The calculation of the band structure of binary GaP shows that there is an indirect gap of 2.27 eV, while for the ScxGa1-xP compounds there are direct gaps with values of 1.91 eV, 1, 39 eV, 2.04 eV and 1.849 eV for x = 0.25, 0.5, 0, 75 and 1, respectively. At ambient pressure, the refractive index and the dielectric constant are in good agreement with the experimental results. The extinction coefficient does not begin to increase until a threshold, which represents the optical gap. This threshold is equal to 1.224 eV and it starts to increase to reach a maximum at an energy of 3.551 eV.

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.

First principles calculation of structural, electronic and optical properties of (001) and (110) growth axis (InN)/(GaN)n superlattices

2021 ◽  
Vol 67 (1 Jan-Feb) ◽  
pp. 7
Author(s):  
B. Bachir Bouiadjra ◽  
N. Mehnane ◽  
N. Oukli
Keyword(s):  
Optical Properties ◽  
Density Functional ◽  
Electronic Band Structure ◽  
Scale Up ◽  
Energy Scale ◽  
First Principles Calculation ◽  
Full Potential ◽  
Electronic Band ◽  
Electronic And Optical Properties ◽  
Growth Axis

Based on the full potential linear muffin-tin orbitals (FPLMTO) calculation within density functional theory, we systematically investigate the electronic and optical properties of (100) and (110)-oriented (InN)/(GaN)n zinc-blende superlattice with one InN monolayer and with different numbers of GaN monolayers. Specifically, the electronic band structure calculations and their related features, like the absorption coefficient and refractive index of these systems are computed over a wide photon energy scale up to 20 eV. The effect of periodicity layer numbers n on the band gaps and the optical activity of (InN)/(GaN)n SLs in the both  growth axis (001) and (110) are examined and compared. Because of prospective optical aspects of (InN)/(GaN)n such as light-emitting applications, this theoretical study can help the experimental measurements.

First principles calculations of structural, electronic and optical properties of InN compound

2015 ◽  
Vol 29 (05) ◽  
pp. 1550028 ◽  
Author(s):  
R. Graine ◽  
R. Chemam ◽  
F. Z. Gasmi ◽  
R. Nouri ◽  
H. Meradji ◽  
...  
Keyword(s):  
Optical Properties ◽  
Band Structure ◽  
Density Functional ◽  
Local Density ◽  
Indium Nitride ◽  
Alternative Form ◽  
Full Potential ◽  
Generalized Gradient ◽  
Pressure Derivative ◽  
Electronic And Optical Properties

We carried out ab initio calculations of structural, electronic and optical properties of Indium nitride ( InN ) compound in both zinc blende and wurtzite phases, using the full-potential linearized augmented plane wave method (FP-LAPW), within the framework of density functional theory (DFT). For the exchange and correlation potential, local density approximation (LDA) and generalized gradient approximation (GGA) were used. Moreover, the alternative form of GGA proposed by Engel and Vosko (EV-GGA) and modified Becke–Johnson schemes (mBJ) were also applied for band structure calculations. Ground state properties such as lattice parameter, bulk modulus and its pressure derivative are calculated. Results obtained for band structure of these compounds have been compared with experimental results as well as other first principle computations. Our results show good agreement with the available data. The calculated band structure shows a direct band gap Γ → Γ. In the optical properties section, several optical quantities are investigated; in particular we have deduced the interband transitions from the imaginary part of the dielectric function.

scholarly journals Ab-initio study of electronic and magneto-optical properties of InAs:Mn

2018 ◽  
Vol 185 ◽  
pp. 06008 ◽  
Author(s):  
Elena Gan’shina ◽  
Erkin Kulatov ◽  
Leonard Golik ◽  
Zoya Kun’kova ◽  
Yurii Uspenskii ◽  
...  
Keyword(s):  
Optical Properties ◽  
Ground State ◽  
Kerr Effect ◽  
Energy Difference ◽  
Dielectric Tensor ◽  
Ab Initio Study ◽  
State Distribution ◽  
Electron Energy Loss ◽  
Electron Energy Loss Spectra ◽  
Good Agreement

Energy difference between the ferromagnetic and antiferromagnetic collinear orderings has been calculated for the uniform and dimer Mn-pair geometries in order to find the ground state distribution of the Mn atoms in InAs host. We find the preference of the dimer ferromagnetic configuration of Mn dopants and an importance of optimizing the atomic site positions. The frequency-dependent optical and magneto-optical properties, namely the dielectric tensor (on-and off-diagonal components), the electron energy loss spectra, and the transversal Kerr effect (TKE), are calculated. Calculated TKE resonance in In1-xMnxAs (x=0.0625) is found to be in good agreement with corresponding experimental magneto-optical spectra. The origin of the large TKE is discussed.

Ab initio study of electronic and optical properties of Fe doped anatase TiO2 (1 0 1) surface

2017 ◽  
Vol 1120 ◽  
pp. 17-23 ◽  
Author(s):  
Dragan Toprek ◽  
Vasil Koteski ◽  
Jelena Belošević-Čavor ◽  
Valentin Ivanovski ◽  
Ana Umićević
Keyword(s):  
Optical Properties ◽  
Ab Initio ◽  
Anatase Tio2 ◽  
Ab Initio Study ◽  
Electronic And Optical Properties

Electronic and optical properties of graphene-like InAs: An ab initio study

2018 ◽  
Vol 133 (3) ◽  
Author(s):  
Leila Sohrabi ◽  
Arash Boochani ◽  
S. Ali Sebt ◽  
S. Mohammad Elahi
Keyword(s):  
Optical Properties ◽  
Ab Initio ◽  
Ab Initio Study ◽  
Electronic And Optical Properties

Structural Electronic and Optical Properties of MgO, CaO and SrO Binary Compounds: Comparison Study

2016 ◽  
Vol 257 ◽  
pp. 123-126 ◽  
Author(s):  
Salima Labidi ◽  
Jazia Zeroual ◽  
Malika Labidi ◽  
Kalthoum Klaa ◽  
Rachid Bensalem
Keyword(s):  
Optical Properties ◽  
Band Gap ◽  
Density Functional ◽  
Local Density ◽  
Alternative Form ◽  
Full Potential ◽  
Generalized Gradient ◽  
Electronic And Optical Properties ◽  
Optical Dielectric Constant ◽  
Reported Data

First-principles calculations for electronic and optical properties under pressure effect of MgO, SrO and CaO compounds in the cubic structure, using a full relativistic version of the full-potential augmented plane-wave (FP-LAPW) method based on density functional theory, within the local density approximation (LDA) and the generalized gradient approximation (GGA), have been reported. Furthermore, band structure calculations have been investigated by the alternative form of GGA proposed by Engel and Vosko (GGA-EV) and modified by Becke-Johnson exchange correlation potential (MBJ-GGA). All calculated equilibrium lattices, bulk modulus and band gap at zero pressure are find in good agreement with the available reported data. The pressure dependence of band gap and the static optical dielectric constant are also investigated in this work.

Sign in / Sign up

Export Citation Format

Share Document