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 Principle Study on Electronic Structure of Nanocrystalline BaTiO3 Ceramics

2007 ◽  
Vol 336-338 ◽  
pp. 2510-2512
Author(s):  
Xiang Yun Deng ◽  
Long Tu Li ◽  
Xiao Hui Wang ◽  
Zhi Lun Gui
Keyword(s):  
Electronic Structure ◽  
Partial Density ◽  
Full Potential ◽  
Generalized Gradient ◽  
Augmented Plane Wave ◽  
Plane Wave Method ◽  
Generalized Gradient Approximation ◽  
Augmented Plane Wave Method ◽  
Nanocrystalline Batio3 Ceramics ◽  
Linearized Augmented Plane Wave

The full potential linearized augmented plane wave method within the generalized gradient approximation was used to calculate electronic structure of nanocrystalline BaTiO3 ceramics. We calculated the total and partial density of states of 50 nm BaTiO3 ceramics. The results show that the atoms distribution of nanograin BaTiO3 ceramics is different from those of coarse BaTiO3 ceramics. It is also revealed that the hybridization between Ti 3d and O 2p is very strong, which is very important to the ferroelectric stability of nanocrystalline BaTiO3 ceramics.

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.

scholarly journals The study of structural, elastic, electronic and optical properties of CsYx I(1 − x)(Y = F, Cl, Br) using density functional theory

2017 ◽  
Vol 35 (1) ◽  
pp. 197-210 ◽  
Author(s):  
Shabeer Ahmad Mian ◽  
Muhammad Muzammil ◽  
Gul Rahman ◽  
Ejaz Ahmed
Keyword(s):  
Optical Properties ◽  
Density Functional ◽  
Full Potential ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Augmented Plane Wave ◽  
Generalized Gradient Approximation ◽  
G Ratio ◽  
Linearized Augmented Plane Wave ◽  
Incremental Addition

AbstractThe structural, electronic, elastic and optical properties of CsYx I(1 − x)(Y = F, Cl, Br) are investigated using full potential linearized augmented plane wave (FP-LAPW) method within the generalized gradient approximation (GGA). The ground state properties such as lattice constant (ao) and bulk modulus (K) have been calculated. The mechanical properties including Poisson’s ratio (σ), Young’s modulus (E), anisotropy factor (A) and shear modulus (G) were also calculated. The results of these calculations are comparable with the reported experimental and theoretical values. The ductility of CsYx I(1 − x) was analyzed using Pugh’s rule (B/G ratio) and Cauchy’s pressure (C12−C44). Our results revealed that CsF is the most ductile among the CsYxI(1 − x)(Y = F, Cl, Br) compounds. The incremental addition of lighter halogens (Yx) slightly weakens the strength of ionic bond in CsYxI(1 − x). Moreover, the optical transitions were found to be direct for binary and ternary CsYxI(1 − x). We hope that this study will be helpful in designing binary and ternary Cs halides for optoelectronic applications.

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.

THE FIRST PRINCIPLE STUDY OF COMPARISON OF DIVALENT AND TRIVALENT IMPURITY IN RRAM DEVICES USING GGA+U

2021 ◽  
pp. 2150039
Author(s):  
EJAZ AHMAD KHERA ◽  
HAFEEZ ULLAH ◽  
MUHAMMAD IMRAN ◽  
HASSAN ALGADI ◽  
FAYYAZ HUSSAIN ◽  
...  
Keyword(s):  
Data Storage ◽  
Random Access ◽  
Resistive Random Access Memory ◽  
Full Potential ◽  
Generalized Gradient ◽  
Augmented Plane Wave ◽  
Generalized Gradient Approximation ◽  
Metal Insulator Metal ◽  
Structure Density ◽  
Linearized Augmented Plane Wave

Resistive switching (RS) performances had prodigious attention due to their auspicious potential for data storage. Oxide-based devices with metal insulator metal (MIM) structure are more valuable for RS applications. In this study, we have studied the effect of divalent (nickel) as well as trivalent (aluminum) dopant without and with oxygen vacancy (V[Formula: see text] in hafnia (HfO[Formula: see text]-based resistive random-access memory (RRAM) devices. All calculations are carried out within the full potential linearized augmented plane-wave (FP-LAPW) method based on the WIEN2k code by using generalized gradient approximation (GGA) and generalized gradient approximation with U Hubbard parameters (GGA+U) approach. The studies of the band structure, density of states and charge density reveal that HfNiO2+Vo are more appropriate dopant to enhance the conductivity for RRAM devices.

SEGREGATION OF Cu IN THE Cu/Ni MULTILAYERS

2008 ◽  
Vol 22 (20) ◽  
pp. 1893-1902
Author(s):  
L. Y. LI ◽  
G. H. YU ◽  
F. W. ZHU
Keyword(s):  
Approximation Formula ◽  
Full Potential ◽  
Slab Surface ◽  
Generalized Gradient ◽  
Augmented Plane Wave ◽  
Plane Wave Method ◽  
Generalized Gradient Approximation ◽  
Augmented Plane Wave Method ◽  
Linearized Augmented Plane Wave ◽  
Vacuum Effect

The segregation of Cu atoms in the Cu/Ni multilayers was investigated by means of the full-potential linearized augmented plane-wave method with the generalized-gradient approximation formula. We investigated the segregation of Cu atoms when the Cu/Ni slab is along the (001) and (111) directions, respectively. The results obtained show that at most one-layer Cu atoms can segregate to the Ni surface when Ni films are deposited on the Cu substrate and the segregation of Cu atoms is not sensitive to the orientation of the Cu/Ni slab surface. The result of Cu segregation is to reduce the vacuum effect.

scholarly journals Модельный подход к описанию свойств графана: аналитические результаты

2020 ◽  
Vol 62 (12) ◽  
pp. 2188
Author(s):  
С.Ю. Давыдов
Keyword(s):  
Mechanical Properties ◽  
Local Density ◽  
Hexagonal Structure ◽  
Full Potential ◽  
Dirac Cone ◽  
Generalized Gradient ◽  
Augmented Plane Wave ◽  
Experimental Works ◽  
Linearized Augmented Plane Wave ◽  
Good Agreement

Since its discovery in 2004, graphene has attracted the intention of several researchers in the world because of its fascinating electronic and mechanical properties. Various theoretical and experimental works have been devoted to this material. In this paper, we used a full-potential linearized augmented plane-wave (FP-LAPW) method to investigate the structural, electronic, and mechanical properties of graphene in hexagonal structure within local density and generalized gradient approximations (LDA and GGA). Our results are found in good agreement with other theoretical and experimental contributions. Using a modified Becke--Johnsone GGA approximation, we have also confirmed that graphene is a zero-gap semiconductor with the presence of a Dirac cone. In our contribution, we have also calculated the elastic constants, the Young's modulus and Poisson's ratio of graphene that are found in good agreement with the results published in the literature.

Mn-Disorder Effect on Magnetism and Half Metallicity of NiCoMnGa Quaternary Heusler Alloy

2012 ◽  
Vol 585 ◽  
pp. 270-273 ◽  
Author(s):  
Mukhtiyar Singh ◽  
Hardev S. Saini ◽  
Manish K. Kashyap
Keyword(s):  
Heusler Alloy ◽  
Full Potential ◽  
Generalized Gradient ◽  
Half Metallicity ◽  
Augmented Plane Wave ◽  
Generalized Gradient Approximation ◽  
Disorder Effect ◽  
Linearized Augmented Plane Wave ◽  
Mn Concentration ◽  
Disordered Alloy

The full potential linearized augmented plane wave (FPLAPW) method within generalized gradient approximation (GGA) has been used to investigate the effect of disorder between Ni and Mn atoms on the electronic and magnetic properties of NiCoMnGa quaternary Heusler alloy. We observed that the increase in Mn concentration in NiCoMnGa destroys the half metallicity and decreases the total magnetic moment. Further, the disordered alloy exists in ferrimagnetic (FiM) ground state rather than ferromagnetic (FM) one of ordered system due to antiparallel alignment of extra Mn atom with respect to original Mn atom.

Optical Properties of Si Quantum Dot Potential under Pressure Effect

2012 ◽  
Vol 545 ◽  
pp. 32-37
Author(s):  
Y. Al-Douri
Keyword(s):  
Optical Properties ◽  
Quantum Dot ◽  
Energy Gap ◽  
Pressure Effect ◽  
Full Potential ◽  
Generalized Gradient ◽  
Augmented Plane Wave ◽  
Si Quantum Dot ◽  
Linearized Augmented Plane Wave ◽  
Transverse Effective Charge

Further study of the quantum dot potential under hydrostatic pressure for Si is presented. This potential has been calculated by means of our recent empirical model. The indirect energy gap (Γ-X) is calculated using the full potential-linearized augmented plane wave (FP-LAPW) method. The Engel-Vosko generalized gradient approximation (EV-GGA) formalism is used to optimize the corresponding potential for energetic transition and optical properties calculations of Si. The refractive index and transverse effective charge are predicted under pressure effect. The pressure effect is used to test the validity of our model. The results are compared with others and showed reasonable agreement.

Sign in / Sign up

Export Citation Format

Share Document