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)

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 Structural, Electronic and Magnetic Properties of XYZ Type Half-Heusler Alloys

2019 ◽  
Vol 5 (1) ◽  
pp. 97-102
Author(s):  
R. Dahal ◽  
G. C. Kaphle
Keyword(s):  
Magnetic Moment ◽  
Density Functional ◽  
Heusler Alloys ◽  
Tight Binding ◽  
Functional Materials ◽  
Lattice Parameter ◽  
Half Metallic ◽  
Spintronic Devices ◽  
Sphere Approximation ◽  
Equilibrium Lattice Parameter

The spintronic devices have played an important role in modern technological era. Heusler alloys have attracted lot of interest in spintronic applications due to their half-metallic properties predicted by band structure calculations. We investigate the electronic, magnetic and structural properties of half-Heusleralloys FeMnGe and CoMnSb using first principles based density functional theory (DFT) implemented on Tight Binding Linear Muffin-Tin Orbital within Atomic Sphere Approximation (TB-LMTO-ASA) code. The calculation reveal that CoMnSb and FeMnGe are half-metallic Ferro-magnet in nature of with magnetic moment 1.00 μB and 2.99 μB per formula unit at equilibrium lattice parameter respectively. The magnetic moment mainly originates from the strong spin polarization of d electrons of X atom and partial contribution of p electrons of Y atom. The half metallic gap of FeMnGe and CoMnSb is found to be 0.38 eV and 0.95 eV respectively. This shows that these alloys are very promising spintronic functional materials.

scholarly journals First-principles study of structural, electronic and magnetic properties of Co-based quaternary Heusler compounds: CoFeCrAl, CoFeTiAs, CoFeCrGa and CoMnVAs

BIBECHANA ◽  
2017 ◽  
Vol 15 ◽  
pp. 50-59 ◽  
Author(s):  
Bikram Pandey ◽  
Ram Babu Ray ◽  
Gopi Chandra Kaphle
Keyword(s):  
Magnetic Properties ◽  
Density Functional ◽  
Electronic Band Structure ◽  
Tight Binding ◽  
Lattice Parameter ◽  
Total Density ◽  
Heusler Compounds ◽  
Electronic Band ◽  
Half Metallic ◽  
Electronic And Magnetic Properties

We study the Structural, Electronic and Magnetic properties of Co-based LiMgPdSn-types of quaternary Heusler compounds (CoFeCrAl, CoFeTiAs, CoFeCrGa, and CoMnVAS) using Density Functional Theory (DFT) implemented on Tight Binding Linear Muffin-Tin Orbital within Atomic Sphere Approximation(TB-LMTO-ASA) Code. The optimized value of lattice parameter for CoFeCrAl, CoFeTiAs, CoFeCrGa and CoMnVAs are found to be 5.61A˚, 5.76 A˚, 5.61A˚ and 5.71A˚ respectively. From the calculation of electronic band structure and spin polarized total density of states (DOS), we found that CoFeCrAl and CoFeCrGa are spin-gapless semiconductor with half-metallic gap of 0.82eV and 0.25eV respectively. CoFeTiAs half-metals (Nearly spin-gapless semiconductor) with half-metallic gap 0.38 eV and CoMnVAs is found to be nearly gapless half-metal. Magnetic moment of these compounds almost obey the Slater-Pauling rules. All these compounds  expected to have high curie temperature which makes them significant for spintroincs/magnetoelectroincs applications.BIBECHANA 15 (2018) 50-59 

THE FIRST PRINCIPLES CALCULATION OF STRUCTURAL, ELECTRONIC AND MAGNETIC PROPERTIES OF MnXY (X = Ru, Rh AND Y = Ga, Ge, Sb) ALLOYS

2011 ◽  
Vol 25 (26) ◽  
pp. 2079-2090 ◽  
Author(s):  
S. M. MONIRI ◽  
Z. NOURBAKHSH ◽  
M. MOSTAJABODAAVATI
Keyword(s):  
Magnetic Properties ◽  
Magnetic Moment ◽  
Density Functional ◽  
Magnetic Moments ◽  
Heusler Alloys ◽  
Local Magnetic Moment ◽  
First Principles Calculation ◽  
Functional Theory ◽  
Half Metallic ◽  
Electronic And Magnetic Properties

The structural, electronic and magnetic properties of MnXY ( X = Ru , Rh and Y = Ga , Ge , Sb ) Heusler alloys are studied using density functional theory by the WIEN2k package. These materials are ferromagnetic. Also they have some interesting half-metallic properties. The electron density of states, total and local magnetic moment of these alloys are calculated. We have calculated the effective Coulomb interaction U eff using the ab initio method. We have compared the magnetic moments of these alloys in GGA and LDA + U with the Slater–Pauling rule. Furthermore the effect of hydrostatic pressure on the magnetic moment of these alloys is studied. The calculated results are fitted with a second order polynomial.

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).

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 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 Pressure dependent half-metallic ferromagnetism in inverse Heusler alloy Fe2CoAl: a DFT+U calculations

RSC Advances ◽  
2020 ◽  
Vol 10 (73) ◽  
pp. 44633-44640
Author(s):  
D. P. Rai ◽  
Lalrinkima ◽  
Lalhriatzuala ◽  
L. A. Fomin ◽  
I. V. Malikov ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Curie Temperature ◽  
First Principles ◽  
Heusler Alloy ◽  
Computational Method ◽  
Half Metallic ◽  
Electronic And Magnetic Properties ◽  
Full Heusler ◽  
Metallic Ferromagnetism ◽  
Half Metallic Ferromagnetism

We report the electronic and magnetic properties along with the Curie temperature (TC) of the inverse full Heusler alloy (HA) Fe2CoAl obtained using the first-principles computational method.

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