scholarly journals PECULIAR OPTICAL PROPERTIES OF Co2MnGa ALLOYS

2017 ◽  
Vol 24 (1&2) ◽  
pp. 1-6
Author(s):  
Joo Yull Rhee ◽  
Y.V. Kudryavtsev ◽  
K.W. Kim ◽  
Y.P. Lee
Keyword(s):  
Density Functional ◽  
Full Potential ◽  
Local Spin Density Approximation ◽  
Strongly Correlated ◽  
Functional Theory ◽  
Augmented Plane Wave ◽  
Plane Wave Method ◽  
Arc Melting ◽  
The Density Functional Theory ◽  
Linearized Augmented Plane Wave

Co2MnGa alloy was prepared by the conventional arc-melting method. The optical conductivity (OC) spectrum of the alloy was measured by a rotating-analyzer spectroscopic ellipsometer. The OC spectrum was also calculated based on the electronic structure by using the full-potential linearized-augmented-plane-wave method within the local-spin-density approximation to the density-functional theory. The calculated OC spectrum does not agree well with the experimental one. Since the Co2MnGa alloy could be a strongly-correlated material, the so-called 'LDA+U' method was applied with U = 5.4 eV. The calculated OC spectrum using the 'LDA+U' method agrees very well with the experimental one. The inclusion of the onsite Coulombpotential during the self-consistent calculation significantly modifies the minorityspin Co and Mn 3d bands, resulting in a contraction of the energy gaps between states which are strongly involved in interband absorption peaks.

Ab initio study of structural, electronic, magnetic and optical properties of Ti-doped ZnTe and CdTe

2014 ◽  
Vol 28 (11) ◽  
pp. 1450080 ◽  
Author(s):  
M. El Amine Monir ◽  
H. Baltache ◽  
G. Murtaza ◽  
R. Khenata ◽  
S. Bin Omran ◽  
...  
Keyword(s):  
Optical Properties ◽  
Density Functional ◽  
Full Potential ◽  
Local Spin Density Approximation ◽  
Pressure Derivative ◽  
Functional Theory ◽  
Augmented Plane Wave ◽  
Plane Wave Method ◽  
Structure Density ◽  
Linearized Augmented Plane Wave

The full potential linearized augmented plane wave method within the framework of density functional theory (DFT) is employed to investigate the structural, magnetic, electronic and optical properties of Ti -doped ZnTe and CdTe in the zinc blende phase. In this approach the local spin density approximation (LSDA) is used for the exchange-correlation (XC) potential. Results are provided for the lattice constant, bulk modulus, pressure derivative, magnetic moment, band structure, density of states and refractive indices. Our results are compared with other theoretical works and good agreement is shown.

Role of spin–orbit interaction on the nonlinear optical response of CsPbCO3F using DFT

2017 ◽  
Vol 19 (46) ◽  
pp. 31255-31266 ◽  
Author(s):  
E. Narsimha Rao ◽  
G. Vaitheeswaran ◽  
Ali H. Reshak ◽  
S. Auluck
Keyword(s):  
Density Functional ◽  
Orbit Interaction ◽  
Full Potential ◽  
Spin Orbit ◽  
Functional Theory ◽  
Augmented Plane Wave ◽  
Spin Orbit Interaction ◽  
Plane Wave Method ◽  
The Density Functional Theory

We explore the effect of spin–orbit interaction (SOI) on the electronic and optical properties of CsPbCO3F using the full potential linear augmented plane wave method with the density functional theory (DFT) approach.

Structural and Anisotropic Elastic Properties of Hexagonal YMnO3 in Low Symmetry Determined by First-Principles Calculations

2019 ◽  
Vol 297 ◽  
pp. 120-130 ◽  
Author(s):  
Abdelhakim Chadli ◽  
Mohamed Halit ◽  
Brahim Lagoun ◽  
Ferhat Mohamedi ◽  
Said Maabed ◽  
...  
Keyword(s):  
Density Functional ◽  
Ferromagnetic State ◽  
Hexagonal Structure ◽  
Full Potential ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Augmented Plane Wave ◽  
The Density Functional Theory ◽  
Anisotropic Elastic ◽  
Linearized Augmented Plane Wave

The structural, elastic and anisotropic properties for rare earth manganites compound YMnO3 in ferromagnetic state with hexagonal structure, have been investigated using the ab initio calculations based on the density functional theory, this calculations were based on the full potential linearized augmented plane wave (FP-LAPW) method with the generalized gradient approximation (GGA). The agreement of the DFT (FP-LAPW) calculations including internal atomic relaxations, with the experimental data is very good. Other relevant quantities such as elastic constants, shear modulus, Young’s modulus, Poisson’s ratio, anisotropy factors, sound velocity, and Debye temperature have been calculated and discussed.

Pressure Effect on the Electronic Properties of Cerium Monochalcogenides CeX (X=S, Se, Te) Using Modified Becke-Johnson Exchange Potential and LDA+U

2014 ◽  
Vol 925 ◽  
pp. 390-395
Author(s):  
Noureddine Amrane ◽  
Maamar Benkraouda
Keyword(s):  
Electronic Properties ◽  
Density Functional ◽  
Electronic Band Structure ◽  
Exchange Potential ◽  
Full Potential ◽  
Electronic Band ◽  
Functional Theory ◽  
Augmented Plane Wave ◽  
The Density Functional Theory ◽  
Linearized Augmented Plane Wave

We present a systematic and comparative study of the electronic properties of CeX monochalcogenides, The density of state (DOS) and electronic band structure of CeX (X=S, Se, Te) have been calculated using the full-potential linearized augmented plane-wave (FP-LAPW) + local orbital (lo) method based on the density functional theory (DFT), which is implemented in WIEN2k code. The trends in the high pressure behavior of these systems are discussed. Four approximations for the exchange-correlation functional have been used, the GGA's of Perdew-Burke-Ernzherhof. (PBE08) , Engel-Vosko (EV93), a modified version of the exchange potential proposed by Becke and Johnson (MBJ), and LDA+U is used to calculate the band gaps at different pressures. All methods allow for a description of the Ce f electrons as either localized or delocalized, it is found that the underestimations of the bandgap by means of LDA-GGA and Engel-Vosko are considerably improved by using the modified Becke-Johnson (MBJ) potential for all compounds in the series, On the other hand, LDA+U, method gives good results for the lighter chalcogenides, but it fails to give good results for the heavier cerium monochalcogenides.

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.

The mechanical, optical and thermoelectric properties of MCoF3 (M = K and Rb) compounds

2017 ◽  
Vol 31 (06) ◽  
pp. 1750033 ◽  
Author(s):  
A. A. Mubarak
Keyword(s):  
Thermoelectric Properties ◽  
Density Functional ◽  
Full Potential ◽  
Functional Theory ◽  
Half Metallic ◽  
Augmented Plane Wave ◽  
The Density Functional Theory ◽  
Type Character ◽  
P Type ◽  
Linearized Augmented Plane Wave

This is an ab initio study instituted on the density functional theory (DFT) and the full-potential linearized augmented plane wave (FP-LAPW) calculations that are performed to analyze the mechanical, electronic, optical and thermoelectric properties of the cubic MCoF3 compound (M = K and Rb). The studied compounds are found thermodynamically and mechanically stable. Moreover, these compounds are found to be elastically anisotropic and ductile. KCoF3 and RbCoF3 are classified as half-metallic and anti-ferromagnetic compounds. The optical properties are investigated from the dielectric function for the different energy ranges. The thermoelectric properties such as transport properties are determined as a function of temperature using BoltzTrape code in the range of 20–800 K. The present compounds are found to have p-type character. Also, the majority charge carriers are found to be electrons rather than hole. Useful mechanical, spintronic, optical and thermoelectric applications are predicted based upon the calculations.

First Principle Investigation of Structural, Electronic and Optical Properties of Quaternary BxInyGa1−x−yN Compounds

SPIN ◽  
2020 ◽  
Vol 10 (04) ◽  
pp. 2050024 ◽  
Author(s):  
M’hamed Larbi ◽  
Ali Bentouaf ◽  
Abdelkader Bouazza ◽  
Bouharkat Mbarek ◽  
Brahim Aïssa
Keyword(s):  
Density Functional ◽  
Nonlinear Dependence ◽  
Full Potential ◽  
Quaternary Alloys ◽  
Functional Theory ◽  
Augmented Plane Wave ◽  
Plane Wave Method ◽  
Zinc Blende ◽  
Augmented Plane Wave Method ◽  
Linearized Augmented Plane Wave

We report on our results obtained on the physical properties of BxInyGa[Formula: see text]N quaternary alloys in the zinc-blende phase that are thoroughly considered by the linearized augmented plane wave method, with a full potential within density functional theory, for different concentrations [Formula: see text] and [Formula: see text] as employed in the Wien2k code. We calculated the structural properties, including lattice constant [Formula: see text] and the bulk modulus [Formula: see text]. We computed as well the band structures, the dielectric constant and the refractive index of our quaternary alloys compounds. Finally, nonlinear dependence on the compositions [Formula: see text] and [Formula: see text] are investigated in-depth and still expecting for experimental confirmations. To the best of our knowledge, this is the first theoretical investigation of BxInyGa[Formula: see text]N alloy conducted to date.

Ideal Tensile Strength of Ni3Al and Fe3Al with D03 Structure

2007 ◽  
Vol 567-568 ◽  
pp. 77-80 ◽  
Author(s):  
Dominik Legut ◽  
Mojmír Šob
Keyword(s):  
Tensile Strength ◽  
Density Functional ◽  
Local Density ◽  
Magnetic Moments ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Augmented Plane Wave ◽  
Plane Wave Method ◽  
The Density Functional Theory ◽  
Linearized Augmented Plane Wave

The ideal tensile strength along the [111] direction in the Fe3Al and Ni3Al intermetallic compounds with the D03 structure has been calculated from the first principles using the fullpotential linearized augmented plane-wave method (FP LAPW) within the density functional theory (DFT). The strains corresponding to the maximum sustainable stresses in both materials were determined and compared. The behavior of atomic magnetic moments as a function of strain was analyzed. The tensile test simulations have been theoretically simulated employing both the local density approximation (LDA) and generalized gradient approximation (GGA) for the exchangecorrelation potential.

Full-Potential Study of the Magneto-Optical Kerr Effect for AuMnSb and AuMnSn

2013 ◽  
Vol 750-752 ◽  
pp. 941-945 ◽  
Author(s):  
Xue Fu Shang ◽  
Ya Wei Wang ◽  
Ming Qiu Tan
Keyword(s):  
Kerr Effect ◽  
Density Functional ◽  
Optical Kerr Effect ◽  
Full Potential ◽  
Functional Theory ◽  
Augmented Plane Wave ◽  
The Density Functional Theory ◽  
Magneto Optical Kerr Effect ◽  
Kerr Angle ◽  
Linearized Augmented Plane Wave

The magneto-optical Kerr effect (MOKE) for both Heusler type alloys (AuMnSb and AuMnSn) were studied using the full-potential linearized augmented plane-wave (FP-LAPW) method, based on the density functional theory implemented in the WIEN2k code. The differences with previous calculations on the Kerr spectra have been found explicitly. At proper Lorentzian such asδ= 0.4 eV, the calculated Kerr angle of AuMnSn reaches its maxima +0.3° near 0.6 eV and-0.5° at 5.2 eV, respectively while the MOKE spectra of AuMnSb exhibit less prominent Peaks (+0.5° at 0.3 eV, -1.9° at 0.9 eV, -1.0° at 2.4 eV and-2.0° at 5.3 eV). The results on the spectra in this work showed quite a lot differences with all previous all-electron calculations. It is concluded that the contribution from Sb (or Sn) site to the magneto-optical kerr effect is quite crucial in Heuslar alloys.

scholarly journals Electronic, magnetic and optical properties of XScO3 (X=Mo, W) perovskites

2021 ◽  
Vol 3 ◽  
pp. e15
Author(s):  
Amall Ahmed Ramanathan ◽  
Jamil Mahmoud Khalifeh
Keyword(s):  
Density Functional ◽  
Magnetic Moments ◽  
Full Potential ◽  
Functional Theory ◽  
Half Metallic ◽  
Augmented Plane Wave ◽  
Half Metals ◽  
Minority Spin ◽  
The Density Functional Theory ◽  
Linearized Augmented Plane Wave

The density functional theory (DFT) full potential linearized augmented plane wave (FP-LAPW) method with the modified Becke–Johnson (mBJ) approximation is used to perform spin polarised calculations of the transition metal perovskites MoScO3 and WScO3. Both depict half metallic behaviour with semiconducting and metallic in the minority and majority spins respectively. MoScO3 and WScO3 have indirect R− Γ band gaps in the minority spin channels of 3.61 and 3.82 eV respectively. Moreover, they both show substantial integer magnetic moments of 3μB with 100% spin polarization typical to half metals. In addition, we calculate the dielectric function, optical conductivity and the optical constants, namely, the refractive index, the reflectivity, the extinction and absorption coefficients.

Sign in / Sign up

Export Citation Format

Share Document