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

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.

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

Himalayan Physics ◽

10.3126/hj.v6i0.18354 ◽

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)

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

Journal of Nepal Physical Society ◽

10.3126/jnphyssoc.v4i1.17338 ◽

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

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 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 2.52Å, 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 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 moments 2.85μB and 4.91μB 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 Co2MnSi alloy.Journal of Nepal Physical Society Volume 4, Issue 1, February 2017, Page: 60-66

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Half-metallic properties in Co2XSn (X = Ti, V and Cr) full-Heusler compound

Modern Physics Letters B ◽

10.1142/s0217984920500281 ◽

2019 ◽

Vol 34 (02) ◽

pp. 2050028 ◽

Cited By ~ 4

Author(s):

H. Abbassa ◽

A. Labdelli ◽

S. Meskine ◽

Y. Benaissa Cherif ◽

A. Boukortt

Keyword(s):

Magnetic Moment ◽

Density Functional ◽

Heusler Alloys ◽

Electronic Band ◽

Half Metallic ◽

Lattice Constants ◽

Half Metal ◽

Wide Range ◽

Metallic Ferromagnetism ◽

Half Metallic Ferromagnetism

First-principles calculations based on density functional theory (DFT) confirm the half-metallic ferromagnetism in both [Formula: see text] and [Formula: see text], and the nearly half-metallic ferromagnetism in [Formula: see text] Heusler alloys with the [Formula: see text]-type structure [Formula: see text]. The electronic band structures and density of states (DOS) calculations of the [Formula: see text] and [Formula: see text] compounds show that the spin-up electrons are metallic, whereas the spin-down bands are semiconducting with a gap of 0.47 eV and 0.53 eV, respectively, with 0.21 eV and 0.36 eV as a spin-flip gap, respectively. The [Formula: see text] and [Formula: see text] Heusler were half-metal compounds with magnetic moment of [Formula: see text] and [Formula: see text] at the equilibrium lattice constants [Formula: see text] Å and [Formula: see text] Å, respectively, which agrees with the Slater–Pauling rule, and have 100% polarization for a wide range of lattice parameters. The [Formula: see text] is a nearly half-metal (NHF) compound with magnetic moment of [Formula: see text] and 92.9% polarization at the equilibrium lattice constants [Formula: see text] Å and acquire half-metal behavior under the pressure 16.70 GPa.

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Prediction of electronic and half metallic properties of Mn2YSn (Y = Mo, Nb, Zr) Heusler alloys

Condensed Matter Physics ◽

10.5488/cmp.24.13703 ◽

2021 ◽

Vol 24 (1) ◽

pp. 13703

Author(s):

S. Zeffane ◽

M. Sayah ◽

F. Dahmane ◽

M. Mokhtari ◽

L. Zekri ◽

...

Keyword(s):

Density Functional ◽

Magnetic Moments ◽

Heusler Alloys ◽

Type Structure ◽

Generalized Gradient ◽

Functional Theory ◽

Half Metallic ◽

Spintronic Devices ◽

Lattice Constants ◽

Good Agreement

We investigate the structural, electronic and magnetic properties of the full Heusler compounds Mn2YSn (Y = Mo, Nb, Zr) by first- principles density functional theory using the generalized gradient approximation. It is found that the calculated lattice constants are in good agreement with the theoretical values. We observe that the Cu2MnAl-type structure is more stable than the Hg2CuTi type. The calculated total magnetic moments of Mn2NbSn and Mn2ZrSn are 1 μB and 2 μB at the equilibrium lattice constant of 6.18 Å and 6.31 Å, respectively, for the Cu2MnAl-type structure. Mn2MoSn have a metallic character in both Hg2CuTi and Cu2MnAl type structures. The total spin magnetic moment obeys the Slater-Pauling rule. Half-metal exhibits 100% spin polarization at the Fermi level. Thus, these alloys are promising magnetic candidates in spintronic devices.

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Theoretical Study of the Electronic Properties of X2YZ (X = Fe, Co; Y = Zr, Mo; Z = Ge, Sb) Ternary Heusler: Abinitio Study

Annals of West University of Timisoara - Physics ◽

10.2478/awutp-2020-0001 ◽

2020 ◽

Vol 62 (1) ◽

pp. 1-14

Author(s):

A. Maafa ◽

H. Rozale ◽

A. Oughilas ◽

A. Boubaça ◽

A. Amar ◽

...

Keyword(s):

Density Functional ◽

Heusler Alloys ◽

Metallic Behavior ◽

Functional Theory ◽

Half Metallic ◽

Spintronic Devices ◽

Half Metals ◽

Potential Applications ◽

Small Band ◽

Moderate Range

AbstractIn the purpose of exploring new Heusler alloys with different magnetic applications, we have employed first principles calculations method within density functional theory. After checking the structural stability of X2YZ Heusler alloys (X = Fe, Co; Y =Zr, Mo and Z = Ge, Sb), we found that Cu2MnAl type structure is more favorable for most compounds except for X2MoGe and Co2MoSb, were the Hg2CuTi structure is energetically more stable. The trends in magnetic and electronic structures can be predicted by the structure types as well as the different kinds of hybridizations between the constituents. Among the two series only two compounds were identified to be true half metals with potential applications in spintronic devices. While one compound was classified as a nonmagnetic semiconductor with a small band gap. For the rest of materials, we found that the metallic behavior is dominant. These materials show possible interesting features in technical applications as well. The effect of distortion on the magnetic properties of Co2ZrGe and Fe2ZrSb showed that the half metallic character was preserved within a moderate range of volume changes, which makes it possible to grow these materials as thin films with modern techniques.

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

BIBECHANA ◽

10.3126/bibechana.v15i0.18344 ◽

2017 ◽

Vol 15 ◽

pp. 50-59 ◽

Cited By ~ 1

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

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

Modern Physics Letters B ◽

10.1142/s0217984911027157 ◽

2011 ◽

Vol 25 (26) ◽

pp. 2079-2090 ◽

Cited By ~ 3

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.

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A New Titanium-Based Heusler Alloy

Applied Mechanics and Materials ◽

10.4028/www.scientific.net/amm.380-384.4276 ◽

2013 ◽

Vol 380-384 ◽

pp. 4276-4279

Author(s):

Lei Feng ◽

Fei Wang ◽

Ju Gao ◽

Yu Gang Fan ◽

Xue Nan Deng

Keyword(s):

Magnetic Moment ◽

First Principles ◽

Magnetic Moments ◽

Geometry Optimization ◽

Functional Materials ◽

Alloy System ◽

Lattice Parameter ◽

Space Structure ◽

First Principles Calculations ◽

Equilibrium Lattice Parameter

TheHeusleralloy system is a rich source of functional materials. We studied the ternary alloyTi2NiSbby first-principles calculations to explore for new functional alloy. We performed geometry optimization for the alloy withHg2CuTi-typestructure and the obtained equilibrium lattice parameter isa0=6.21Å. The magnetic moments of atomNiis 0.22μBin one cell. The alloy is a ferromagnet. The little magnetic moment of atomNicomes from the characteristic spatial occupation of the atoms in the space structure of the alloy.

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Half-metallic properties of the new Ti2YPb(Y = Co, Fe) Heusler alloys

International Journal of Modern Physics B ◽

10.1142/s0217979215501751 ◽

2015 ◽

Vol 29 (27) ◽

pp. 1550175 ◽

Cited By ~ 10

Author(s):

Moaid K. Hussain ◽

G. Y. Gao ◽

Kai-Lun Yao

Keyword(s):

Density Functional ◽

Magnetic Moments ◽

Heusler Alloys ◽

Lattice Parameter ◽

Generalized Gradient ◽

Electronic Band ◽

Experimental Realization ◽

Half Metallic ◽

Practical Applications ◽

Parameter Values

The half-metallic properties of Ti2YPb(Y = Co, Fe) Heusler alloys with a CuHg2Ti-type structure were examined within the frame of the density functional theory and the Perdew–Burke–Ernzerh of generalized gradient approximation (GGA). Analysis of the electronic band structures and density of states for Ti2YPb(Y = Co, Fe) revealed that the spin-up bands are metallic, whereas the spin-down bands exhibit gaps of 0.73 and 0.70 eV, respectively. The magnetic moments calculated for the Ti2YPb(Y = Co, Fe) alloys were found to be equal to 3 [Formula: see text]/f.u. and 2 [Formula: see text]/f.u., values which both follows the Slater–Pauling rule of [Formula: see text]. The compounds’ negative enthalpy values should encourage their experimental realization in the future. The bandgap was elucidated to be mainly determined by the bonding and antibonding states created from the hybridizations of the d states between the Ti(1)–Ti(2) coupling and the Y = Co, Fe atom. The half-metallic properties of the Ti2YPb(Y = Co, Fe) compounds were found to be insensitive to lattice distortion, with full spin polarization achievable within a large range of lattice parameter values, making the alloys suitable for use in practical applications.

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Первопринципное иследование полуметаллических свойств сплавов Гейслера Mn-=SUB=-2-=/SUB=-ScZ (Z=Al, Si, P, Ga, Ge, As, In, Sn, Sb)

Физика твердого тела ◽

10.21883/ftt.2021.11.51572.18s ◽

2021 ◽

Vol 63 (11) ◽

pp. 1751

Author(s):

Д.Р. Байгутлин ◽

В.В. Соколовский ◽

О.Н. Мирошкина ◽

В.Д. Бучельников

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Heusler Alloys ◽

Metallic State ◽

Metallic Behavior ◽

Functional Theory ◽

Half Metallic ◽

Spintronic Devices ◽

Exchange Correlation ◽

The Density Functional Theory

The properties of Heusler alloys of the Mn2ScZ family (Z = Al, Si, P, Ga, Ge, As, In, Sn, Sb) are investigated within the framework of the density functional theory. The PBE GGA and meta-GGA SCAN functionals were used for approximation of the exchange-correlation interactions. Calculations show that PBE does not predict ideal half-metallic behavior, unlike SCAN. It is shown that at Z = P, Si, a transition from the half-metallic state to the metallic one is observed. This effect can be used to develop tunable spintronic devices.

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