Structural, Electronic and Magnetic Properties of Mn2Co1-xVxZ (Z = Ga, Al) Heusler Alloys: An Insight from DFT Study

Structural, electronic, and magnetic properties of Mn2Co1-xVxZ (Z = Ga, Al, x = 0, 0.25, 0.5, 0.75, 1) Heusler alloys were theoretically investigated for the case of L21 (space group Fm3¯m), L21b (L21 structure with partial disordering between Co and Mn atoms) and XA (space group F4¯3m) structures. It was found that the XA structure is more stable at low V concentrations, while the L21 structure is energetically favorable at high V concentrations. A transition from L21 to XA ordering occurs near x = 0.5, which qualitatively agrees with the experimental results. Comparison of the energies of the L21b and XA structures leads to the fact that the phase transition between these structures occurs at x = 0.25, which is in excellent agreement with the experimental data. The lattice parameters linearly change as x grows. For the L21 structure, a slight decrease in the lattice constant a was observed, while for the XA structure, an increase in a was found. The experimentally observed nonlinear behavior of the lattice parameters with a change in the V content is most likely a manifestation of the presence of a mixture of phases. Almost complete compensation of the magnetic moment was achieved for the Mn2Co1-xVxZ alloy (Z = Ga, Al) at x = 0.5 for XA ordering. In the case of the L21 ordering, it is necessary to consider a partial disorder of atoms in the Mn and Co sublattices in order to achieve compensation of the magnetic moment.

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Theoretical Studies of the Structural, Electronic and Magnetic Properties of the CoFeCeZ (Z = P, As and Sb) Quaternary Heusler Alloys

SPIN ◽

10.1142/s2010324720500022 ◽

2019 ◽

Vol 10 (01) ◽

pp. 2050002 ◽

Cited By ~ 1

Author(s):

F. N. Gharbi ◽

I. E. Rabah ◽

M. Rabah ◽

H. Rached ◽

D. Rached ◽

...

Keyword(s):

Magnetic Properties ◽

Magnetic Moment ◽

Heusler Alloys ◽

Ferromagnetic Phase ◽

Full Potential ◽

Half Metallicity ◽

Electronic And Magnetic Properties ◽

Quaternary Heusler Alloys ◽

Lmto Method ◽

High Magnetic Moment

In this paper, we investigate the structural, electronic and magnetic properties of CoFeCrZ ([Formula: see text], As,Sb) quaternary Heusler alloy, using the first-principles full potential linear muffin-tin orbital (FP-LMTO) method within the spin gradient generalized approximation (GGA) for the exchange and correlation potential. Our results demonstrate that in ferromagnetic phase, the all alloys CoFeCrZ are stable in type-1 configuration and are half-metallic ferromagnets (HMF) with gaps of 0.99[Formula: see text]eV, 0.57[Formula: see text]eV and 0.70[Formula: see text]Ev, respectively. The obtained negative formation energy shows that CoFeCrZ alloys have strong structural stability. The calculated total magnetic moment, [Formula: see text] for all alloys exhibit Slater-Pauling rule, [Formula: see text]. At zero pressure, the three alloys shown 100% spin-polarization at Fermi–level [Formula: see text] with high Curie temperatures [Formula: see text]. Our calculation indicate also that the half-metallicity and high magnetic moment of CoFeCrP, CoFeCrAs and CoFeCrSb are robust against the lattice compression (up to 7.80%, 5.40% and 11%, respectively). On the basis of these results, it is suggested that the CoFeCrZ Heusler could be suitable for spintronics devices applications.

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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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Ab Initio Study of Magnetic Properties and Phase Diagram of Ni-Mn-Ga Heusler Alloys

Materials Science Forum ◽

10.4028/www.scientific.net/msf.738-739.473 ◽

2013 ◽

Vol 738-739 ◽

pp. 473-477 ◽

Cited By ~ 2

Author(s):

Mikhail A. Zagrebin ◽

Vladimir V. Sokolovskiy ◽

Vasiliy D. Buchelnikov

Keyword(s):

Experimental Data ◽

Phase Diagram ◽

Magnetic Properties ◽

Ab Initio Calculations ◽

Ab Initio ◽

Magnetic Moment ◽

Qualitative Agreement ◽

Heusler Alloys ◽

Structural Disorder ◽

Exchange Parameters

In this work the magnetic properties (exchange parameters, magnetic moment of non-stoichiometric Ni–Mn–Ga Heusler alloys with structural disorder by the help of ab initio calculations have been performed. Theoretical composition dependences of the total magnetic moment are in qualitative agreement in qualitative agreement with experimental data. Calculations of exchange parameters show that interactions between the Mn atoms in regular positions and Mn atoms in Ni and Ga positions are antiferromagnetic.

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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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Structural Stability, Electronic and Magnetic Properties of (Ni1−xCox)2MnSn Quaternary Heusler Alloys

SPIN ◽

10.1142/s2010324717500102 ◽

2017 ◽

Vol 07 (04) ◽

pp. 1750010 ◽

Cited By ~ 6

Author(s):

L. Seddik ◽

S. Amari ◽

K. O. Obodo ◽

L. Beldi ◽

H. I. Faraoun ◽

...

Keyword(s):

Magnetic Properties ◽

Magnetic Moment ◽

Magnetic Moments ◽

Heusler Alloys ◽

Full Potential ◽

Augmented Plane Wave ◽

Plane Wave Method ◽

Electronic And Magnetic Properties ◽

Quaternary Heusler Alloys ◽

Calculated Equilibrium

In this study, we present the calculated structural, electronic and magnetic properties of mixed Heusler alloys (Ni[Formula: see text]Co[Formula: see text]MnSn. Using ab initio calculations with the full-potential augmented plane-wave method (FP-LAPW), we evaluated the various possible configurations of Ni and Co sites in the (Ni[Formula: see text]Co[Formula: see text]MnSn crystallographic lattice. The lowest energy configuration is determined based on energetic considerations. The calculated equilibrium lattice parameters and magnetic moments are in a reasonable agreement with available experimental data. Of interest, we found that the change of total magnetic moment can be interpreted as a linear variation of the magnetic moment of manganese and cobalt atoms.

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

Materials Science-Poland ◽

10.1515/msp-2016-0120 ◽

2016 ◽

Vol 34 (4) ◽

pp. 905-915 ◽

Cited By ~ 7

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).

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