Suppression of Co-Cr antisite defect and robust half metallicity in CoMCrAl (M = Mn, Fe) Heusler alloys

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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Ab initio predictions of stability, half-metallicity and magnetism in Co2NbAl and Co2ZrAl full-Heusler alloys

Vacuum ◽

10.1016/j.vacuum.2021.110418 ◽

2021 ◽

pp. 110418

Author(s):

Yutong Li ◽

Jingchuan Zhu ◽

Ramesh Paudel ◽

Jingtao Huang ◽

Fei Zhou

Keyword(s):

Ab Initio ◽

Heusler Alloys ◽

Half Metallicity ◽

Full Heusler ◽

Full Heusler Alloys

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Investigation of the half-metallicity, magnetism and spin transport properties of double half-Heusler alloys Mn2CoCrZ2 (Z=P, As)

Physical Chemistry Chemical Physics ◽

10.1039/d1cp01579f ◽

2021 ◽

Author(s):

Cui Zhou ◽

Ding Haonan ◽

Yu Feng

Keyword(s):

Green’S Function ◽

Transport Properties ◽

Density Function ◽

Green's Function ◽

Spin Transport ◽

Function Theory ◽

Heusler Alloys ◽

Density Function Theory ◽

Half Metallicity ◽

Nonequilibrium Green's Function

A new subfamily of Heusler alloys, i.e. double half-Heusler alloys Mn2CoCrZ2 (Z=P, As), are investigated by employing the density function theory combined with the nonequilibrium Green’s function. The calculations on...

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A search for half metallicity in half Heusler alloys

Journal of Magnetism and Magnetic Materials ◽

10.1016/j.jmmm.2019.165560 ◽

2019 ◽

Vol 491 ◽

pp. 165560 ◽

Cited By ~ 1

Author(s):

M.I. Babalola ◽

B.E. Iyorzor

Keyword(s):

Heusler Alloys ◽

Half Metallicity

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Half-metallicity in Fe-based Heusler alloys Fe2TiZ (Z=Ga, Ge, As, In, Sn and Sb)

Journal of Magnetism and Magnetic Materials ◽

10.1016/j.jmmm.2012.05.033 ◽

2012 ◽

Vol 324 (20) ◽

pp. 3295-3299 ◽

Cited By ~ 31

Author(s):

Hongzhi Luo ◽

Guodong Liu ◽

Fanbin Meng ◽

Jianqiang Li ◽

Enke Liu ◽

...

Keyword(s):

Heusler Alloys ◽

Half Metallicity

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Half-metallicity in new Heusler alloys NaTO2 (T=Sc, Ti, V, Cr, and Mn): A first-principles study

Solid State Communications ◽

10.1016/j.ssc.2017.12.011 ◽

2018 ◽

Vol 271 ◽

pp. 29-38 ◽

Cited By ~ 4

Author(s):

Kh Rajabi ◽

F. Ahmadian

Keyword(s):

First Principles ◽

Heusler Alloys ◽

Half Metallicity ◽

First Principles Study

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Stable half-metallicity in the (001)-oriented thin films of Co-doped full-Heusler alloys Ti2Fe1−x Co x Sn (x=0.00, 0.25, 0.50, 0.75 or 1.00)

Journal of Physics Condensed Matter ◽

10.1088/1361-648x/ab832d ◽

2020 ◽

Vol 32 (32) ◽

pp. 325001

Author(s):

Iltaf Muhammad ◽

Jian-Min Zhang ◽

Anwar Ali ◽

Muhammad Mushtaq ◽

Suleman Muhammad

Keyword(s):

Thin Films ◽

Heusler Alloys ◽

Half Metallicity ◽

Full Heusler ◽

Full Heusler Alloys ◽

Co Doped

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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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Study of half metallicity, structural and mechanical properties in inverse Heusler alloy Mn2ZnSi(1−x)Gex and a superlattice

RSC Advances ◽

10.1039/c9ra06903h ◽

2019 ◽

Vol 9 (63) ◽

pp. 36680-36689

Author(s):

M. Ram ◽

A. Saxena ◽

Abeer E. Aly ◽

A. Shankar

Keyword(s):

Mechanical Properties ◽

Magnetic Properties ◽

First Principles ◽

Heusler Alloy ◽

Heusler Alloys ◽

First Principles Calculations ◽

Half Metallicity ◽

Electronic And Magnetic Properties

The electronic and magnetic properties of Mn2ZnSi(1−x)Gex (x = 0.0, 0.125, 0.25, 0.375, 0.5, 0.625, 0.75, 0.875, and 1.0) inverse Heusler alloys and Mn2ZnSi/Mn2ZnGe superlattice have been investigated using first-principles calculations.

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