scholarly journals Ab initio investigation of the electronic structure, elastic and magnetic properties of quaternary Heusler alloy Cu2MnSn1-xInx (x = 0, 0.25, 0.5, 0.75, 1)

2019 ◽  
Vol 65 (5 Sept-Oct) ◽  
pp. 468
Author(s):  
B. Benichou ◽  
H. Bouchenafa ◽  
Z. Nabi ◽  
And B. Bouabdallah
Keyword(s):  
Magnetic Properties ◽  
Heusler Alloy ◽  
Density Functional ◽  
Heusler Alloys ◽  
Theoretical Data ◽  
Lattice Parameter ◽  
Full Potential ◽  
Generalized Gradient ◽  
The Density Functional Theory ◽  
Quaternary Heusler Alloys

Structural, elastic, electronic and magnetic properties of the quaternary Heusler alloys  are calculated using the full-potential linearized augmented plane wave (FP-LAPW) method in the framework of the density functional theory (DFT) and implemented in WIEN2k code. The exchange-correlation potential is evaluated using the generalized gradient approximation (GGA) within the Perdew-Burke-Ernzerhof (PBE) parameterization. Our theoretically results provide predictions for the mixed  in which no experimental and theoretical data are currently available. The lattice parameter and bulk modulus as well the elastic constants and their related elastic moduli for  have been calculated. Also, the electronic properties including density of states and band structures indicate the metallic character for . Morever, this quaternary Heusler alloy is found to be ferromagnetic, ductile and anisotropic in nature.

scholarly journals Structural, elastic, electronic and magnetic properties of quaternary Heusler alloy Cu2MnSi1-xAlx (x = 0 - 1): First-principles study

2018 ◽  
Vol 64 (2) ◽  
pp. 135 ◽  
Author(s):  
Boucif Benichou ◽  
Zakia Nabi ◽  
Badra Bouabdallah ◽  
Halima Bouchenafa
Keyword(s):  
Magnetic Properties ◽  
Density Functional ◽  
Heusler Alloys ◽  
Theoretical Data ◽  
Quaternary Alloy ◽  
Full Potential ◽  
Generalized Gradient ◽  
Electronic And Magnetic Properties ◽  
Quaternary Heusler Alloys ◽  
Metallic Compounds

We investigate the structural, elastic, electronic and magnetic properties of the Heusler compounds Cu2MnSi, Cu2MnAl and Cu2MnSi1-xAlx quaternary alloys, using the full-potential linear-augmented plane-wave method (FP-LAPW) in the framework of the density functional theory (DFT) using the generalized gradient approximation of Perdew-Burke-Ernzerhof (GGA-PBE). Our results provide predictions for the quaternary alloy Cu2MnSi1-xAlx            (x = 0.125, 0.25, 0.375, 0.5) in which no experimental or theoretical data are currently available. We calculate the ground state’s properties of Cu2MnSi1-xAlx alloys for both nonmagnetic and ferromagnetic configurations, which lead to ferromagnetic and metallic compounds. Also, the calculations of the elastic constants and the elastic moduli parameters show that these quaternary Heusler alloys are ductile and anisotropic.

Electronic and Magnetic Properties of Half Metallic Heusler Alloy Co2mnsi: A First-Principles Study

2017 ◽  
pp. 31-36
Author(s):  
Prakash Sharma ◽  
Gopi Chandra Kaphle
Keyword(s):  
Magnetic Properties ◽  
Magnetic Moment ◽  
Heusler Alloy ◽  
Density Functional ◽  
Heusler Alloys ◽  
Tight Binding ◽  
Lattice Parameter ◽  
Half Metallic ◽  
Electronic And Magnetic Properties ◽  
Sphere Approximation

Heusler alloys have been of great interest because of their application in the field of modern technological word. Electronic and magnetic properties of Co, Mn, Si and the Heusler alloy Co2MnSi have been studied using Density functional theory based Tight Binding Linear Muffin Tin Orbital with Atomic Sphere Approximation (TB-LMTO-ASA) approach. From the calculation lattice parameter of optimized structure of Co, Mn, Si and Co2MnSi are found to be 2.52A0 , 3.49A0 , 5.50A0 , 5.53A0 respectively. Band structure calculations show that Co and Mn are metallic, Si as semi-conducting while the Heusler alloy Co2MnSi as half-metallic in nature with band gap 0.29eV. The charge density plot indicates major bonds in Co2MnSi are ionic in nature. Magnetic property has been studied using the density of states (DOS), indicating that Co and Co2MnSi are magnetic with magnetic moment 2.85μB and 4.91μB respectively. The contribution of orbitals in band, DOS and magnetic moment are due to d-orbitals of Co and Mn and little from s and p-orbital of Si in Co2MnSi.The Himalayan Physics Vol. 6 & 7, April 2017 (31-36)

FIRST-PRINCIPLE CALCULATION OF STRUCTURAL AND ELECTRONIC PROPERTIES OF ZINC-BLENDE ByAlxGa1-x-yN MATCHED TO AlN SUBSTRATE

2012 ◽  
Vol 26 (24) ◽  
pp. 1250159 ◽  
Author(s):  
LAKHDAR DJOUDI ◽  
ABDELHADI LACHEBI ◽  
BOUALEM MERABET ◽  
HAMZA ABID
Keyword(s):  
Electronic Properties ◽  
Density Functional ◽  
Strong Dependence ◽  
Theoretical Data ◽  
Lattice Parameter ◽  
Full Potential ◽  
Generalized Gradient ◽  
First Principle Calculation ◽  
Zinc Blende ◽  
Structural And Electronic Properties

The full-potential linearized augmented plane wave method (FP-LAPW) within density functional theory, using the generalized gradient approximation, is used to study the structural and electronic properties of zinc-blende B y Al x Ga 1-x-y N quaternary alloys that match the lattice of an AlN substrate. The range of compositions, for which the lattice of the alloy matches AlN , is determined. Our calculated band structure, density of states, electron density and lattice parameter for B y Al x Ga 1-x-y N allow to accurately evaluate the profound effect that the incorporation of small amounts of Boron have on structural and electronic properties of Al x Ga 1-x N alloys. A comparison of the ground state properties with the available experimental and theoretical data is made for the compounds related to B y Al x Ga 1-x-y N and of the Al x Ga 1-x N alloys. The results show a strong dependence of the band gap (as well as the lattice parameter) on the Boron content, which might make B y Al x Ga 1-x-y N materials promising and useful for optoelectronic applications.

DFT Study on the Electronic Structure and the Magnetic Properties of SmFe2 and HoCo2Binary Cubic C15-Laves Phases

SPIN ◽  
2020 ◽  
Vol 10 (03) ◽  
pp. 2050020
Author(s):  
Toufik Benmedjahed ◽  
Ali Bentouaf ◽  
Mokhtar Berrahal ◽  
Mohammed Ameri
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
Density Functional ◽  
Dft Method ◽  
Lattice Parameter ◽  
Generalized Gradient ◽  
Laves Phases ◽  
The Density Functional Theory ◽  
Densities Of States ◽  
Binary Compounds

In this study, we report the electronic structure properties of SmFe2 and HoCo2 binary Laves phase compounds using the density functional theory (DFT) method. We treated the exchange correlation potential with generalized gradient approximation (GGA); in addition, GGA+U (U: Hubbard correction) calculations were applied to describe the correlation effects. At the equilibrium state, the lattice parameter [Formula: see text] is found in favorable agreement with the available data. We also treated the magnetic properties of SmFe2 and HoCo2, respectively; it is shown that the magnetic moment values of Sm and Ho atoms are larger than those of Fe and Ho elements. We note that the GGA with Hubbard correction (U) provides the best description of our systems. We also illustrated the band structures and total and partial densities of states (DOS) of the rare earth-4f (Sm and Ho) and transition metals-3d (Fe and Co) orbitals. For both approximations used, the SmFe2 and HoCo2 binary compounds have a metallic character at the Fermi level. This investigation shows the importance of the treatment of correlated electrons for a clear and accurate description of these binary compounds of the Laves phases family.

Electronic structures, elastic, magnetic properties and half-metallicity in PtONa3 anti-perovskite

2019 ◽  
Vol 33 (29) ◽  
pp. 1950362 ◽  
Author(s):  
Oum Elkheir Youb ◽  
Zoubir Aziz ◽  
Feyza Zahira Meghoufel ◽  
Bouadjemi Boubdellah ◽  
Djoher Chenine ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Density Functional ◽  
Full Potential ◽  
Generalized Gradient ◽  
Half Metallicity ◽  
Metallic Behavior ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Spin Polarized ◽  
Linearized Augmented Plane Wave

The structural, elastic, electronic and magnetic properties of the cubic [Formula: see text] anti-perovskite are investigated by means of the full-potential linearized augmented plane wave (FP-LAPW) method based on the density functional theory (DFT). We have used three approximations: the generalized gradient (GGA), the GGA+[Formula: see text][Formula: see text], where [Formula: see text] is on-site Coulomb interaction correction, and the modified Becke–Johnson (mBJ-GGA). The elastic constants [Formula: see text] show that our compounds are ductile and anisotropic. The results obtained for the spin-polarized band structure and the density of states show a half-metallic behavior for the compounds using the GGA, GGA+[Formula: see text][Formula: see text] and mBJ-GGA approaches. These results make [Formula: see text] a promising candidate for spintronics applications.

scholarly journals First-principles investigation of half-metallic ferromagnetism of Fe2YSn (Y = Mn, Ti and V) Heusler alloys

2021 ◽  
Vol 24 (2) ◽  
pp. 23703
Author(s):  
M. Sayah ◽  
S. Zeffane ◽  
M. Mokhtari ◽  
F. Dahmane ◽  
L. Zekri ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
First Principles ◽  
Density Functional ◽  
Heusler Alloys ◽  
Type Structure ◽  
Spin Moment ◽  
Generalized Gradient ◽  
Half Metallic ◽  
Electronic And Magnetic Properties ◽  
The Density Functional Theory

In this paper, we use the first-principles calculations based on the density functional theory to investigate structural, electronic and magnetic properties of Fe2YSn with (Y = Mn, Ti and V). The generalized gradient approximation (GGA) method is used for calculations. The Cu2MnAl type structure is energetically more stable than the Hg2CuTi type structure. The negative formation energy is shown as the evidence of thermodynamic stability of the alloy. The calculated total spin moment is found as 3μB and 0μB at the equilibrium lattice constant for Fe2MnSn and Fe2TiSn respectively, which agrees with the Slater-Pauling rule of Mt= Zt-24. The study of electronic and magnetic properties proves that Fe2MnSn and Fe2TiSn full-Heusler alloys are complete half-metallic ferromagnetic materials.

scholarly journals Structural stability, electronic structure and magnetic properties of the new hypothetical half-metallic ferromagnetic full-Heusler alloy CoNiMnSi

2016 ◽  
Vol 34 (1) ◽  
pp. 85-93 ◽  
Author(s):  
M.H. Elahmar ◽  
H. Rached ◽  
D. Rached ◽  
S. Benalia ◽  
R. Khenata ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Structural Stability ◽  
Heusler Alloy ◽  
Correlation Energy ◽  
Lattice Parameter ◽  
Energy Functional ◽  
Full Potential ◽  
Generalized Gradient ◽  
Half Metallic ◽  
Full Heusler

AbstractWe investigated the structural stability as well as the mechanical, electronic and magnetic properties of the Full-Heusler alloy CoNiMnSi using the full-potential linearized augmented plane wave (FP-LAPW) method. Two generalized gradient approximations (GGA and GGA + U) were used to treat the exchange-correlation energy functional. The ground state properties of CoNiMnSi including the lattice parameter and bulk modulus were calculated. The elastic constants (Cij) and their related elastic moduli as well as the thermodynamic properties for CoNiMnSi have been calculated for the first time. The existence of half-metallic ferromagnetism (HM-FM) in this material is apparent from its band structure. Our results classify CoNiMnSi as a new HM-FM material with high spin polarization suitable for spintronic applications.

scholarly journals Electronic and Magnetic Properties of Half Metallic Heusler Alloy Co2MnSi: A First-Principles Study

2017 ◽  
Vol 4 (1) ◽  
pp. 60
Author(s):  
Prakash Sharma ◽  
Gopi Chandra Kaphle
Keyword(s):  
Magnetic Properties ◽  
Band Structure ◽  
Heusler Alloy ◽  
Density Functional ◽  
Magnetic Moments ◽  
Heusler Alloys ◽  
Tight Binding ◽  
Lattice Parameter ◽  
Half Metallic ◽  
Electronic And Magnetic Properties

<p class="Default">Heusler alloys have been of great interest because of their application in the field of modern technological applications. Electronic and magnetic properties of Co, Mn, Si and the Heusler alloy Co<sub>2</sub>MnSi have been studied using Density functional theory based Tight Binding Linear Muffin Tin Orbital with Atomic Sphere Approximation (TB-LMTO-ASA) approach. From the calculation lattice parameter of optimized structure of Co, Mn, Si and Co<sub>2</sub>MnSi are found to be 2.52Å, 3.49Å, 5.50Å, 5.53Å respectively. Band structure calculations show that Co and Mn are metallic, Si as semi-conducting while the Heusler alloy Co<sub>2</sub>MnSi as half-metallic in nature with band gap 0.29eV. The charge density plot indicates major bonds in Co<sub>2</sub>MnSi are ionic in nature. Magnetic property has been studied using the density of states (DOS), indicating that Co and Co2MnSi are magnetic with magnetic moments 2.85μ<sub>B</sub> and 4.91μ<sub>B</sub> respectively. The contribution of orbital in band structure, DOS and magnetic moments are due to d-orbital of Co and Mn and little from s and p-orbital of Si in Co<sub>2</sub>MnSi alloy.</p><p><strong>Journal of Nepal Physical Society</strong><em><br /></em>Volume 4, Issue 1, February 2017, Page: 60-66</p>

scholarly journals The effect of pressure and alloying on half-metallicity of quaternary Heusler compounds CoMnYZ (Z = Al, Ga, and In)

2016 ◽  
Vol 34 (4) ◽  
pp. 905-915 ◽  
Author(s):  
M. Rahmoune ◽  
A. Chahed ◽  
A. Amar ◽  
H. Rozale ◽  
A. Lakdja ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Density Functional ◽  
Heusler Alloys ◽  
Band Gaps ◽  
Ferromagnetic Behavior ◽  
Full Potential ◽  
Energy Bands ◽  
Half Metallicity ◽  
Half Metallic ◽  
Electronic And Magnetic Properties

AbstractIn this work, first-principles calculations of the structural, electronic and magnetic properties of Heusler alloys CoMnYAl, CoMnYGa and CoMnYIn are presented. The full potential linearized augmented plane waves (FP-LAPW) method based on the density functional theory (DFT) has been applied. The structural results showed that CoMnYZ (Z = Al, Ga, In) compounds in the stable structure of type 1+FM were true half-metallic (HM) ferromagnets. The minority (half-metallic) band gaps were found to be 0.51 (0.158), 0.59 (0.294), and 0.54 (0.195) eV for Z = Al, Ga, and In, respectively. The characteristics of energy bands and origin of minority band gaps were also studied. In addition, the effect of volumetric and tetragonal strain on HM character was studied. We also investigated the structural, electronic and magnetic properties of the doped Heusler alloys CoMnYGa1−xAlx, CoMnYAl1−xInx and CoMnYGa1−xInx (x = 0, 0.25, 0.5, 0.75, 1). The composition dependence of the lattice parameters obeys Vegard’s law. All alloy compositions exhibit HM ferromagnetic behavior with a high Curie temperature (TC).

An Investigation of Half-Metallic Ferromagnets Behavior in Hg2CuTi-Type Heusler Alloy Ti2FeAl by Using GGA

2012 ◽  
Vol 535-537 ◽  
pp. 1291-1294 ◽  
Author(s):  
Xiu De Yang ◽  
Bo Wu ◽  
Song Zhang
Keyword(s):  
Density Functional Theory ◽  
Heusler Alloy ◽  
Density Functional ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Half Metallic ◽  
Generalized Gradient Approximation ◽  
Indirect Exchange ◽  
The Density Functional Theory ◽  
Direct Hybridization

By using generalized gradient approximation (GGA) scheme within the density functional theory (DFT), the electronic and magnetic properties of Hg2CuTi-type Heusler alloy Ti2FeAl were investigated. The results reveal that a 100% spin polarization appears at Fermi level (εF) in Ti2FeAl, and is maintained during lattice range of 5.1Å~6.2Å. Ti2FeAl is one of stable Half-Metallic Ferromagnets (HMF) with a spin-minority gap of 0.5 eV at εF and total magnetic moment of 1μB per unit cell. Our studies also indicate that the competition between RKKY-type indirect exchange and direct hybridization of d-electronic atoms plays a dominating role in determining the magnetism.

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