Planar Force-constant Method for Lattice Dynamics of Cubic InN

2000 ◽  
Vol 639 ◽  
Author(s):  
H. W. Leite Alves ◽  
J. L. A. Alves ◽  
L. M. R. Scolfaro ◽  
J. R. Leite
Keyword(s):  
Lattice Dynamics ◽  
Density Functional ◽  
Phonon Dispersion ◽  
Indium Nitride ◽  
Full Potential ◽  
Phonon Modes ◽  
Functional Theory ◽  
Augmented Plane Wave ◽  
The Density Functional Theory ◽  
Good Agreement

ABSTRACTUsing the density-functional theory within the Full Potential Linear Augmented Plane-Wave (FP-LAPW) method, we have calculated, in this work, the equation of state, the effective charges and the phonon dispersion along [100] and [111] directions for the cubic Indium Nitride(c-InN), including hydrostatic strains dependence. A good agreement with the micro-Raman scattering experiment is obtained for the phonon modes at ã. Our results show that the apparent divergence between the known experimental results is a consequence of hydrostatic effects on the sample due to differences of the used Raman methods.

First-Principles Calculations of the Structural, Electronic, Optical and Mechanical Properties of CdS, CdSe and CdTe

2013 ◽  
Vol 665 ◽  
pp. 302-306 ◽  
Author(s):  
Sheetal Sharma ◽  
Ajay Singh Verma
Keyword(s):  
Experimental Data ◽  
Density Functional ◽  
Full Potential ◽  
Generalized Gradient ◽  
Pressure Derivative ◽  
Functional Theory ◽  
Augmented Plane Wave ◽  
Zinc Blende ◽  
Optical And Mechanical Properties ◽  
Good Agreement

The structural, electronic, optical and elastic properties of zinc-blende compounds (CdX, X = S, Se and Te), were studied using full-potential augmented plane wave plus local orbitals method (FP-LAPW+ lo) within density functional theory, using generalized gradient approximation (GGA). Geometrical optimization of the unit cell (lattice constant, bulk modulus and its pressure derivative) is in good agreement with experimental data. Results for band structures, density of states, and elastic constants (C11, C12 and C44) are presented. We also report our results on optical properties like the complex dielectric functions and the refractive index (n) of these compounds. Our results are in reasonable agreement with the available theoretical and experimental data.

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.

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.

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.

scholarly journals Structural, Elastic and Thermal Properties of Lanthanide Monoantimonides

2018 ◽  
Vol 2 (1) ◽  
Keyword(s):  
Thermal Properties ◽  
Density Functional ◽  
Theoretical Data ◽  
Full Potential ◽  
Functional Theory ◽  
Augmented Plane Wave ◽  
Cauchy Pressure ◽  
The Density Functional Theory ◽  
G Ratio ◽  
Linearized Augmented Plane Wave

Structural, elastic and thermal properties of lanthanide monoantimonides LnSb (Ln = La, Ce, Pr, Nd, Sm, Gd, Tb, Dy, Ho, Er, Tm, Yb and Lu) compounds have been studied theoretically using full potential linearized augmented plane wave plus local orbitals (FP-LAPW + lo) method within the density functional theory. The structural properties are investigated by using GGA-PBEsol scheme. We calculated bulk modulus, shear modulus, Young’s modulus, anisotropic ratio, Kleinman parameters, Poisson’s ratio, Lame’s co-efficient, sound velocities for shear and longitudinal waves, and Debye temperature. We also predict the Cauchy pressure and B/G ratio in order to explore the ductile and brittle behaviors of these compounds.Our results are in good agreement with available experimental and other theoretical data and also provide predictions where no experimental or theoretical results are available.

scholarly journals First Principles Investigation of the Optoelectronic Properties of Molybdenum Dinitride for Optical Sensing Applications

2021 ◽  
Vol 5 (1) ◽  
pp. 27
Author(s):  
Amall A. Ramanathan
Keyword(s):  
Density Functional ◽  
Optical Constants ◽  
Optical Sensing ◽  
Optoelectronic Properties ◽  
Full Potential ◽  
Functional Theory ◽  
Augmented Plane Wave ◽  
Sensing Applications ◽  
The Density Functional Theory ◽  
Linearized Augmented Plane Wave

The electronic and optical properties of the newly synthesized molybdenum dinitride (MoN2) in the hypothetical 2H structure analogous to MoS2 is investigated using the density functional theory (DFT) full potential linearized augmented plane wave (FP-LAPW) method and the modified Becke–Johnson (mBJ) approximation. The aim is to investigate the optoelectronic properties of this compound for potential optical sensing applications and compare with the capabilities of MoS2 in this field. As compared to MoS2, which is a semiconductor, MoN2 is found to be a semi metal from the band structure plots. The dielectric function, optical conductivity and the optical constants, namely, the refractive index, the reflectivity, the extinction and absorption coefficients, are evaluated and compared with those of MoS2 and discussed with reference to the sensing performance.

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.

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