Effect of doping and pressure on the electronic and magnetic properties of the quaternary Heusler alloys

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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Bulk and surface DFT investigations of the electronic and magnetic properties of CsXNO (X = Mg, Ca and Sr) quaternary Heusler alloys

Materials Chemistry and Physics ◽

10.1016/j.matchemphys.2020.122923 ◽

2020 ◽

Vol 248 ◽

pp. 122923 ◽

Cited By ~ 4

Author(s):

Mohammad Rostami ◽

Mohammad Afkani ◽

Mohammad Reza Torkamani ◽

Faramarz Kanjouri

Keyword(s):

Magnetic Properties ◽

Heusler Alloys ◽

Electronic And Magnetic Properties ◽

Quaternary Heusler Alloys

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Investigation of structural, electronic and magnetic properties of 1:1:1:1 stoichiometric quaternary Heusler alloys YCoCrZ (Z=Si, Ge, Ga, Al): An ab-initio study

Journal of Magnetism and Magnetic Materials ◽

10.1016/j.jmmm.2015.07.029 ◽

2015 ◽

Vol 395 ◽

pp. 97-108 ◽

Cited By ~ 41

Author(s):

M. Nasir Rasool ◽

Salman Mehmood ◽

M. Atif Sattar ◽

Muhammad Azhar Khan ◽

Altaf Hussain

Keyword(s):

Magnetic Properties ◽

Ab Initio ◽

Heusler Alloys ◽

Ab Initio Study ◽

Electronic And Magnetic Properties ◽

Quaternary Heusler Alloys

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Phase stability, band gap, and electronic and magnetic properties of quaternary heusler alloys FeMnScZ (Z = Al, Ga, In)

Journal of the Korean Physical Society ◽

10.3938/jkps.66.959 ◽

2015 ◽

Vol 66 (6) ◽

pp. 959-965 ◽

Cited By ~ 11

Author(s):

Y. C. Gao ◽

Y. Zhang ◽

X. T. Wang

Keyword(s):

Magnetic Properties ◽

Band Gap ◽

Phase Stability ◽

Heusler Alloys ◽

Electronic And Magnetic Properties ◽

Quaternary Heusler Alloys

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Ab-initio study of structural, elastic, thermal, electronic and magnetic properties of quaternary Heusler alloys CoMnCrZ (Z = Al, As, Si, Ge)

The European Physical Journal B ◽

10.1140/epjb/e2016-70183-6 ◽

2016 ◽

Vol 89 (12) ◽

Cited By ~ 25

Author(s):

Mohamed Walid Mohamedi ◽

Abbes Chahed ◽

Amina Amar ◽

Habib Rozale ◽

Abdelaziz Lakdja ◽

...

Keyword(s):

Magnetic Properties ◽

Ab Initio ◽

Heusler Alloys ◽

Ab Initio Study ◽

Electronic And Magnetic Properties ◽

Quaternary Heusler Alloys

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Theoretical study of structural, electronic and magnetic properties of equiatomic quaternary CoPdCrZ (Z = Si, Ge, P) Heusler alloys

Modern Physics Letters B ◽

10.1142/s0217984919503895 ◽

2019 ◽

Vol 33 (31) ◽

pp. 1950389 ◽

Cited By ~ 6

Author(s):

Hafsa Arshad ◽

M. Zafar ◽

S. Ahmad ◽

M. Rizwan ◽

M. I. Khan ◽

...

Keyword(s):

Magnetic Properties ◽

Magnetic Moments ◽

Heusler Alloys ◽

Full Potential ◽

Type I ◽

Augmented Plane Wave ◽

Half Metals ◽

Electronic And Magnetic Properties ◽

Quaternary Heusler Alloys ◽

Linearized Augmented Plane Wave

In this study, the structural, electronic and magnetic properties of Co-based equiatomic quaternary Heusler alloys (EQHA) CoPdCrZ (Z = Si, Ge, P) are investigated by full potential linearized augmented plane wave (FP-LAPW) method. Three different configurations are employed to find out the most stable structure by structural optimization process. The alloys CoPdCrSi and CoPdCrGe are found to be stable in Type-II structure while CoPdCrP is in Type-I. The calculated electronic and magnetic properties show that CoPdCrSi and CoPdCrGe are nearly half metals while CoPdCrP is a ferromagnetic alloy. By following the Slater–Pauling rule [Formula: see text], the total magnetic moments are calculated. The spin polarization and Curie temperature have also been calculated.

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Structural, mechanical, electronic and magnetic properties of a new series of quaternary Heusler alloys CoFeMnZ (Z=Si, As, Sb): A first-principle study

Journal of Magnetism and Magnetic Materials ◽

10.1016/j.jmmm.2015.05.019 ◽

2015 ◽

Vol 393 ◽

pp. 165-174 ◽

Cited By ~ 50

Author(s):

M.H. Elahmar ◽

H. Rached ◽

D. Rached ◽

R. Khenata ◽

G. Murtaza ◽

...

Keyword(s):

Magnetic Properties ◽

Heusler Alloys ◽

First Principle ◽

Electronic And Magnetic Properties ◽

Quaternary Heusler Alloys

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

Revista Mexicana de Física ◽

10.31349/revmexfis.64.135 ◽

2018 ◽

Vol 64 (2) ◽

pp. 135 ◽

Cited By ~ 1

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.

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