Modified Becke-Johnson Approach for Governing Half Metallic Ferromagnetism in Cr-Doped GaP DMS Compound

2012 ◽  
Vol 585 ◽  
pp. 265-269
Author(s):  
Hardev S. Saini ◽  
Mukhtiyar Singh ◽  
Manish K. Kashyap
Keyword(s):  
Spin Exchange ◽  
Local Density ◽  
Magnetic Semiconductor ◽  
Full Potential ◽  
Generalized Gradient ◽  
Half Metallic ◽  
Augmented Plane Wave ◽  
Linearized Augmented Plane Wave ◽  
Metallic Ferromagnetism ◽  
Half Metallic Ferromagnetism

The electronic and magnetic properties of Ga1-xCrxP Dilute Magnetic Semiconductor (DMS) compound at doping concentration, x = 0.125 has been calculated using full potential linearized augmented plane wave (FPLAPW) method. The exchange and correlation (XC) effects are taken into account by a semi local, orbital independent modified Becke-Johnson (mBJ) potential as coupled with Local Density Approximation (LDA). Our calculation shows that Cr induces the ferromagnetism in this compound and there is large half metallic (HM) gap appearing in the minority spin channel. We observed that mBJLDA potential enhances the HM gap by ~ 0.25 eV as compared to from its value in Generalized Gradient Approximation (GGA). The improved HM gap can be understood in terms of the mBJLDA-enhanced spin exchange splitting.

Ferromagnetic Material of the Nearly Half-Metallic Alloy Co2TiGa

2013 ◽  
Vol 690-693 ◽  
pp. 590-593 ◽  
Author(s):  
Hong Pei Han
Keyword(s):  
Spin Polarization ◽  
Heusler Alloy ◽  
Ferromagnetic Material ◽  
Full Potential ◽  
Half Metallic ◽  
Augmented Plane Wave ◽  
Plane Wave Method ◽  
Linearized Augmented Plane Wave ◽  
Full Heusler ◽  
Metallic Ferromagnetism

The structure, electronic and magnetic properties of full-Heusler alloy Co2TiGa are investigated by means of the full potential linearized augmented plane-wave method. Our results show that the ground state of Co2TiGa is of the nearly half-metallic ferromagnetism with a magnetic moment of 1.00218μBper unit cell, which are contributed by the atoms Co and Ti. Meanwhile, the spin polarization around the Fermi level is up to 93.2%, almost 100%, which indicates that full-Heusler alloy Co2TiGa with the well magnetism and spin polarization would be possibly applied to the field of the material engineering and information technology.

Ab initio studies of the structural, electronic, and optical properties of quaternary BxAlyGa1–x–yN compounds

2016 ◽  
Vol 71 (2) ◽  
pp. 125-134 ◽  
Author(s):  
M’hamed Larbi ◽  
Rabah Riane ◽  
Samir F. Matar ◽  
Ahmed Abdiche ◽  
Mustapha Djermouni ◽  
...  
Keyword(s):  
Bulk Modulus ◽  
Local Density ◽  
Lattice Parameter ◽  
Band Gaps ◽  
Full Potential ◽  
Generalized Gradient ◽  
Augmented Plane Wave ◽  
Plane Wave Method ◽  
Structural And Electronic Properties ◽  
Linearized Augmented Plane Wave

AbstractOriginal first-principles calculations were performed to study the structural and electronic properties of quaternary BxAlyGa1–x–yN compounds, using the non-relativistic full-potential linearized augmented plane wave method as employed in the Wien2k code. For the exchange-correlation potential, local density approximation and generalized gradient approximation have been used to calculate theoretical lattice parameters, bulk modulus, and their pressure derivatives. Non-linear variation with compositions x and y of the lattice parameter, bulk modulus, and direct and indirect band gaps have been found. The calculated bowing of the fundamental band gaps is in good agreement with the available experimental and theoretical values.

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.

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.

Ru2Ti1-xFexGe: Novel candidate for the spintronic applications

2015 ◽  
Vol 29 (09) ◽  
pp. 1550057
Author(s):  
A. Hamri ◽  
Z. Dridi ◽  
B. Hamri ◽  
A. Hallouche
Keyword(s):  
Magnetic Moment ◽  
Heusler Alloys ◽  
Exchange Potential ◽  
Full Potential ◽  
Generalized Gradient ◽  
Half Metallic ◽  
Augmented Plane Wave ◽  
Generalized Gradient Approximation ◽  
First Time ◽  
Linearized Augmented Plane Wave

The mechanical, electronic and magnetic properties of the full heusler alloys Ru 2 Ti 1-x Fe x Ge for the concentrations x = 0, 0.25, 0.5, 0.75, 1 using WIEN2k implementation of full potential linearized augmented plane wave (FP-LAPW) method in order to find a new compound for the spintronic applications within generalized gradient approximation (GGA) and modified Becke Johnson exchange potential with generalized gradient approximation (MBJ-GGA) as exchange correlation (XC) potential are reported for the first time. Our results show that the Fe incorporating in the Ru 2 TiGe created a half metallic (HM) gap at Fermi level (EF) in minority spin channel (MIC) and induced a magnetic moment on the paramagnetic Ru 2 TiGe . Moreover, the HM gap decreases with increasing the concentrations from 0.25 to 0.75, while the magnetic moment undergoes an inverse behavior.

First principle study of a new half-metallic ferrimagnetic full-Heusler alloy Ti2VPb

2016 ◽  
Vol 30 (12) ◽  
pp. 1650076
Author(s):  
Bouabdallah Hamri ◽  
Abdelkrim Hamri ◽  
Aida Hamri ◽  
Abbes Hallouche ◽  
Boucif Abbar
Keyword(s):  
Heusler Alloy ◽  
Full Potential ◽  
Generalized Gradient ◽  
Half Metallicity ◽  
Half Metallic ◽  
Augmented Plane Wave ◽  
Generalized Gradient Approximation ◽  
First Time ◽  
Linearized Augmented Plane Wave ◽  
Full Heusler

In this paper, we performed an ab initio calculation of the different properties of the full-Heusler alloy Ti2VPb which is reported for the first time using the WIEN2k implementation of the full potential linearized augmented plane wave (FPLAPW) scheme. In order to study this compound for magneto-electronic applications we used the generalized gradient approximation (GGA) approximation for its mechanical properties but the MBJ-GGA to better investigate the electronic properties. Our results show that the Ti2VPb compound exhibits half-metallicity at its equilibrium lattice 6.548 Å but a metallic character would occur with an expansion of its lattice parameters to 6.85 Å.

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.

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.

Half-metallic ferromagnetism in V-doped ZnTe semiconductor at reduced dopant concentration

2014 ◽  
Vol 28 (13) ◽  
pp. 1450104 ◽  
Author(s):  
M. Sajjad ◽  
H. X. Zhang ◽  
N. A. Noor ◽  
S. M. Alay-e-Abbas ◽  
M. Abid ◽  
...  
Keyword(s):  
Density Functional ◽  
Spin Exchange ◽  
Density Functional Theory Calculations ◽  
Orbital Method ◽  
Ferromagnetic Behavior ◽  
Full Potential ◽  
Local Spin Density Approximation ◽  
Generalized Gradient ◽  
Half Metallic ◽  
Bonding Properties

In this study, we examine the structural, electronic, magnetic and bonding properties of zincblende phase Zn 1-x V x Te (x = 0.0625, 0.125, 0.25) compounds to present them as suitable candidates for spintronic applications. Density functional theory calculations have been used by implementing the accurate full-potential linear-augmented-planewave plus local-orbital method. Structural properties have been computed using Wu–Cohen generalized gradient approximation, whereas the modified Becke and Johnson local (spin) density approximation (mBJLDA) function has been employed for the evaluating ground state electronic properties and ferromagnetic behavior. The half-metallic (HM) ferromagnetism in Zn 1-x V x Te is analyzed in terms of V -3d states and it is shown that mBJLDA predicts wide HM gaps which promise the possibility of achieving V -doped ZnTe with high Curie temperature. The spin exchange splittings Δx(d) and Δx(pd) have been estimated and the contribution of conduction band (CB) and valence band (VB) in exchange splitting is calculated in terms of the exchange constants N0α and N0β. Furthermore, spin-polarized charge density calculation is presented for elucidating the bonding nature, while pressure dependence of total magnetic moment for three concentrations of V -doped ZnTe is also discussed.

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