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 Electronic, Magnetic and Optical Properties of XScO3 (X=Mo, W) Perovskites

2020 ◽  
Author(s):  
Amall Ramanathan ◽  
Jamil Khalifeh
Keyword(s):  
Density Functional ◽  
Optical Constants ◽  
Magnetic Moments ◽  
Band Gaps ◽  
Full Potential ◽  
Functional Theory ◽  
Half Metallic ◽  
Augmented Plane Wave ◽  
Minority Spin ◽  
Linearized Augmented Plane Wave

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 3.82eV respectively. Moreover, they both show substantial magnetic moments of 2.99μB. In addition, we calculate the dielectric function, optical conductivity and the optical constants, namely, the refractive index, the reflectivity, the extinction and absorption coefficients.

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.

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.

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 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.

Ab-initio thermodynamic and elastic properties of AlNi and AlNi3 intermetallic compounds

2018 ◽  
Vol 32 (11) ◽  
pp. 1850129 ◽  
Author(s):  
Shahram Yalameha ◽  
Aminollah Vaez
Keyword(s):  
Intermetallic Compounds ◽  
Elastic Properties ◽  
Density Functional ◽  
Full Potential ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Augmented Plane Wave ◽  
Wide Range ◽  
Computational Data ◽  
Linearized Augmented Plane Wave

In this paper, thermodynamic and elastic properties of the AlNi and AlNi3 were investigated using density functional theory (DFT). The full-potential linearized augmented plane-wave (APW) in the framework of the generalized gradient approximation as used as implemented in the Wien2k package. The temperature dependence of thermal expansion coefficient, bulk modulus and heat capacity in a wide range of temperature (0–1600 K) were investigated. The calculated elastic properties of the compounds show that both intermetallic compounds of AlNi and AlNi3 have surprisingly negative Poisson’s ratio (NPR). The results were compared with other experimental and computational data.

Sign in / Sign up

Export Citation Format

Share Document