Magnetic behavior of Mn-doped silicon carbide nanosheet

2017 ◽  
Vol 31 (22) ◽  
pp. 1750163 ◽  
Author(s):  
M. Houmad ◽  
O. Dakir ◽  
H. Benzidi ◽  
O. Mounkachi ◽  
A. El Kenz ◽  
...  
Keyword(s):  
Optical Properties ◽  
Absorption Coefficient ◽  
Density Functional ◽  
Visible Region ◽  
Magnetic Behavior ◽  
Ferromagnetic Behavior ◽  
Full Potential ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Linearized Augmented Plane Wave

Magnetic and optical properties of (Mn, Fe)-doped SiC nanosheet (NS) are investigated using first principle calculations based on Density Functional Theory (DFT) within the Full Potential Linearized Augmented Plane Wave (FP-LAPW) method. The Generalized Gradient Approximation (GGA) shows that doping SiC NS by Mn has a half-metal ferromagnetic behavior when one Si atom is replaced by Mn or Fe. We also study the effect of (Mn, Fe) doping on optical properties of SiC NS such as absorption coefficient and optical reflectivity as function of energy. We found that doping SiC NS increases the absorption coefficient, the optical conductivity and the reflectivity in the visible region.

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.

scholarly journals First-principles calculations of antimony sulphide Sb2S3

2017 ◽  
Vol 13 (3) ◽  
Author(s):  
Afiq Radzwan ◽  
Rashid Ahmed ◽  
Amiruddin Shaari ◽  
Abdullahi Lawal ◽  
Ying Xuan Ng
Keyword(s):  
Optical Properties ◽  
Electronic Properties ◽  
Density Functional ◽  
Full Potential ◽  
Metal Chalcogenides ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Augmented Plane Wave ◽  
Plane Wave Method ◽  
Linearized Augmented Plane Wave

The structural, electronic and optical  properties of Sb2S3 have been investigated  using full-potential linearized augmented plane wave method within density functional theory (DFT) framework, treating exchange-correlation potential with Engel-Vosko generalized gradient approximation (EV-GGA). Electronic properties calculations were performed  with and without taken into account the effects of spin-orbit coupling (SOC) . From our results we found that structural properties,density of states and band structure are in good agreement with experimental results.The effects of SOC and relativistic on electronic properties were found to be negligible. However, optical properties, namely, imaginary and real parts of dielectric function, reflectivity, absorption coefficient, refractive index, extinction coefficient and energy loss function were calculated and analyized.Optical gap of 1.61 eV proves that Sb2S3 metal chalcogenides is a promising material for solar cell device.

scholarly journals Structural, electronic, optical properties and first-principles calculations of Sr1-xCaxWO4 ceramics

2019 ◽  
Vol 9 (3) ◽  
pp. 199-211
Author(s):  
Mohammed Ait Haddouch ◽  
Youssef Tamraoui ◽  
Fatima-Ezzahra Mirinioui ◽  
Youssef Aharbil ◽  
Hicham Labrim ◽  
...  
Keyword(s):  
Optical Properties ◽  
Density Functional ◽  
Local Density ◽  
Solid State Reaction Method ◽  
Full Potential ◽  
X Ray Diffraction ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Augmented Plane Wave ◽  
Linearized Augmented Plane Wave

A series of strontium calcium tungstates Sr1-xCaxWO4 powders with (x = 0; 0.25; 0.5; 0.75 and 1.0) were prepared by solid-state reaction method and analyzed by X-ray diffraction (XRD). All these compositions possess a tetragonal scheelite structure with I41/a space group. Raman active vibrational modes in the range from 20 to 1000 cm-1 of the series Sr1-xCaxWO4 with tetragonal structure exhibit 13 modes in arrangement with the Group theory analysis of structural Raman-active modes. The optical properties were investigated using the diffuse reflectance UV–visible absorbance spectrum. Based on Density Functional Theory (DFT) and using full Potential-linearized Augmented Plane Wave (FP-LAPW) method with the Local Density Approximation and the Generalized Gradient Approximation (GGA), implemented in the Wien2k package, we have investigated electronic and optical properties of all the compositions. The results indicate a decrease in the values of the optical direct bandgap (from 4.29 to 3.87 eV) with the increase of Ca into SrWO4 lattice, which is in good agreement with our experimental results.

scholarly journals The Electronic, Magnetic and Optical Properties of Ba2MUO6  Compounds With (M=Ni, Co, Cd and Zn): DFT Calculation 

2021 ◽  
Author(s):  
Abdelmajid Kadiri ◽  
Mestapha Arejdal ◽  
Abderrahman Abbassi
Keyword(s):  
Optical Properties ◽  
Density Functional ◽  
Full Potential ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Augmented Plane Wave ◽  
Densities Of States ◽  
Electronic Densities ◽  
Experimental Values ◽  
Linearized Augmented Plane Wave

Abstract In this present paper, the electronic, magnetic and optical properties of the double Perovskites Ba2MUO6 with (M=Ni, Co, Cd and Zn) are investigated in the framework of the Generalized Gradient Approximation (GGA), employing the Full Potential-Linearized Augmented Plane Wave (FP-LAPW) method as implemented in the Wien2K package. The only method used to study these three types of the properties of these compounds is Density Functional Theory (DFT) approach. Thanks to this method, several of the detailed results related to the three studied properties of these compounds are determined; specifically, the optimization of parameters of structures, the band structures, the electronic densities of states (DOS), reflectivity, transmittance and absorbance. Finally, the comparison between these results obtained in this theoretical study and the experimental values makes it clear that they are virtually in good agreement with each other.

Electronic Structure Of (AgSb)xPbn-2xTen

2003 ◽  
Vol 793 ◽  
Author(s):  
Daniel I Bilc ◽  
S.D. Mahanti ◽  
M.G. Kanatzidis
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Density Functional ◽  
Full Potential ◽  
Generalized Gradient ◽  
Two Component System ◽  
Functional Theory ◽  
Covalent Interaction ◽  
Salt Structure ◽  
Linearized Augmented Plane Wave

ABSTRACTComplex quaternary chalcogenides (AgSb)xPbn-2xTen (0<x<n/2) are thought to be narrow band-gap semiconductors which are very good candidates for room and high temperature thermoelectric applications. These systems form in the rock-salt structure similar to the well known two component system PbTe (x=0). In these systems Ag and Sb occupy Pb sites randomly although there is some evidence of short-range order. To gain insights into the electronic structure of these compounds, we have performed electronic structure calculations in AgSbTe2 (x=n/2). These calculations were carried out within ab initio density functional theory (DFT) using full potential linearized augmented plane wave (LAPW) method. The generalized gradient approximation (GGA) was used to treat the exchange and correlation potential. Spinorbit interaction (SOI) was incorporated using a second variational procedure. Since it is difficult to treat disorder in ab initio calculations, we have used several ordered structures for AgSbTe2. All these structures show semimetallic behavior with a pseudogap near the Fermi energy. Te and Sb p orbitals, which are close in energy, hybridize rather strongly indicating a covalent interaction between Te and Sb atoms.

Density Functional Theory Approach for Muon Sites Estimation in Mn3Sn

2021 ◽  
Vol 1028 ◽  
pp. 199-203
Author(s):  
Fiqhri Heda Murdaka ◽  
Edi Suprayoga ◽  
Abdul Muizz Pradipto ◽  
Kohji Nakamura ◽  
Agustinus Agung Nugroho
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Local Density ◽  
Full Potential ◽  
Theory Approach ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Electrostatic Potential Calculation ◽  
A Site ◽  
Linearized Augmented Plane Wave

We report the estimation of muon sites inside Mn3Sn using density functional theory based on the full-potential linearized augmented plane wave (FLAPW) calculation. Our calculation shows that the Perdew–Burke–Ernzerhof (PBE) Generalized-Gradient Approximation (GGA) functional is closer to the experimental structure compared to the von Barth-Hedin Local Density Approximation (LDA)-optimized geometry. The PBE GGA is therefore subsequently used in FLAPW post-calculation for the electrostatic potential calculation to find the local minima position as a guiding strategy for estimating the muon site. Our result reveals at least two muon sites of which one is placed at the center between two Mn-Sn triangular layers (A site) and the other at the trigonal prismatic site of Sn atom (B site). The total energy of Mn3Sn system in the presence of muon at A site or B site are compared and we find that A site is a more favorable site for muon to stop.

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.

Structural, Electronic and Elastic Properties of CeTl Intermetallic Compound

2016 ◽  
Vol 28 ◽  
pp. 1-4
Author(s):  
Deepika Shrivastava ◽  
Sankar P. Sanyal
Keyword(s):  
Bulk Modulus ◽  
Elastic Properties ◽  
Density Functional ◽  
Full Potential ◽  
Generalized Gradient ◽  
Pressure Derivative ◽  
Functional Theory ◽  
Augmented Plane Wave ◽  
Cscl Type ◽  
Linearized Augmented Plane Wave

The structural, electronic and elastic properties of CeTl with CsCl-type B2 structure have been investigated using full-potential linearized augmented plane wave (FP-LAPW) method based on density functional theory (DFT) within the generalized gradient approximation (GGA) for exchange and correlation potential. The ground state properties such as lattice constant, bulk modulus and pressure derivative of bulk modulus have been calculated which are in good agreement with available experimental data. The band structure and density of state depict that 4f electrons of Ce element have dominant character in electronic conduction and are responsible for metallic character of CeTl. The charge density plot reveals that the metallic as well as ionic bonding exist between Ce and Tl atoms. The calculated elastic constants indicate that CeTl is mechanically stable in cubic B2 phase and found to be ductile in nature.

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.

Electronic Structure of K2Bi8Se13

2001 ◽  
Vol 691 ◽  
Author(s):  
Daniel I Bilc ◽  
Paul Larson ◽  
S.D. Mahanti ◽  
M.G. Kanatzidis
Keyword(s):  
Density Functional ◽  
Full Potential ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Ordered Structures ◽  
Augmented Plane Wave ◽  
Space Group ◽  
Β Phase ◽  
Indirect Band Gap ◽  
Linearized Augmented Plane Wave

ABSTRACTK2Bi8 Se13 belongs to a class of complex Bi-Te-Se systems which show great potential for thermoelectric performance. This compound forms in two distinct phases α-K2Bi8 Se13 (triclinic with space group P-1) and β-K2Bi8 Se13 (monoclinic with space group P 21/m). In the β-phase, there is substantial disorder at four sites in the unit cell, occupied by two K and two Bi atoms. To understand the electronic properties of these two different phases we have carried out band structure calculations within ab initio density functional theory (DFT) using full potential linearized augmented plane wave (LAPW) method. The generalized gradient approximation (GGA) was used to treat the exchange and correlation potential. Spin-orbit interaction (SOI) was incorporated using a second variational procedure. The α. phase is found to be a semiconductor with an indirect band gap of 0.47eV. For the β-phase we have chosen two different ordered structures. The system is a semi-metal for one of the structures whereas for the other, it is a narrow gap semiconductor with a gap of 0.38eV in the absence of SOI, but the gap collapses and the system becomes a semimetal with low density of states at the Fermi energy when SOI is included.

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