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

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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First-Principles Study of the New Half-Metallic Ferromagnetic Quaternary-Heusler Alloys NaXNO (X=Ca, Sr, Ba)

SPIN ◽

10.1142/s2010324720500228 ◽

2020 ◽

Vol 10 (03) ◽

pp. 2050022 ◽

Cited By ~ 1

Author(s):

K. Belkacem ◽

Y. Zaoui ◽

S. Amari ◽

L. Beldi ◽

B. Bouhafs

Keyword(s):

Magnetic Properties ◽

Density Of States ◽

First Principles ◽

Density Functional ◽

Heusler Alloys ◽

Exchange Potential ◽

Energy Calculation ◽

Full Potential ◽

Electronic Band ◽

Half Metallic

The first-principles approach based on density functional theory (DFT) and the full-potential linearized augmented plane-wave method were employed to investigate the structural, elastic, electronic and magnetic properties of Na[Formula: see text]NO ([Formula: see text], Sr and Ba) quaternary half-Heusler alloys. The generalized gradient approximation (GGA) as parameterized by Perdew, Burke and Ernzerhof (PBE) and the modified Becke–Johnson exchange potential were used. As far as we know, we present our results which for the first time quantitatively account for the electronic structures and magnetic properties of Na[Formula: see text]NO ([Formula: see text], Sr and Ba) quaternary half-Heusler alloys. From the total energy calculation using three possible atomic configurations ([Formula: see text], [Formula: see text] and [Formula: see text]), it is found that the Na[Formula: see text]NO ([Formula: see text], Sr and Ba) quaternary half-Heusler alloys are more stable in the ferromagnetic [Formula: see text]-phase. From our estimated elastic constants [Formula: see text], it is found that all the considered Heusler alloys are mechanically stable in the [Formula: see text]-phase. We have also investigated the robustness of the half-metallicity with respect to the variation of lattice constants in these alloys. We have found that these alloys are half-metallic ferromagnets (HMFs) with a magnetic moment of 2[Formula: see text][Formula: see text] per formula unit at their equilibrium volumes. The spin-polarized electronic band structure and density of states of these quaternary half-Heusler alloys calculated by GGA (mBJ-GGA) show that the minority spin channels have metallic nature and the majority spin channels have a semiconductor character with half-metallic gaps of 0.49[Formula: see text]eV (2.17[Formula: see text]eV), 0.72[Formula: see text]eV (2.28[Formula: see text]eV) and 0.96[Formula: see text]eV (2.22[Formula: see text]eV) for NaCaNO, NaSrNO and NaBaNO quaternary half-Heusler alloys, respectively. Analysis of the density of states and the spin charge density of these quaternary alloys indicates that their magnetic moments mainly originate from the strong spin-polarization of 2[Formula: see text] states of N atoms and O atoms.

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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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FIRST PRINCIPLES STUDY OF ELECTRONIC STRUCTURE AND MAGNETIC PROPERTIES OF HALF-METALLIC FULL-HEUSLER ALLOYS Co2MnSi and Co2FeSi

International Journal of Modern Physics B ◽

10.1142/s021797921005380x ◽

2010 ◽

Vol 24 (08) ◽

pp. 967-978 ◽

Cited By ~ 1

Author(s):

JINGSHAN QI ◽

HAILIN YU ◽

XUEFAN JIANG ◽

DANING SHI

Keyword(s):

Magnetic Properties ◽

Electronic Structure ◽

Density Functional ◽

Energy Gap ◽

Magnetic Moments ◽

Heusler Alloys ◽

Lattice Parameters ◽

Generalized Gradient ◽

Half Metallicity ◽

Half Metallic

We present a comprehensive investigation of the equilibrium structural, electronic and magnetic properties of C o2 MnSi and C o2 FeSi by density-functional theory (DFT) within the generalized gradient approximation (GGA) using the projected augmented wave (PAW) method. The on-site Coulomb interaction has also taken into account ( GGA +U) approach to unravel the correlation effects on the electronic structure. The change of the energy gap, "spin gap", Fermi energy level and magnetic moments with the lattice parameters is investigated. We found that the on-site correlation interaction in C o2 FeSi is stronger than in C o2 MnSi . So on-site electronic correlation is necessary for C o2 FeSi and the magnetic moments reproduce experimental results well by GGA +U. Further we also found that a moderate change of the lattice parameters does not change the half-metallic ferromagnet (HMF) behavior for both materials. Appearance of half-metallicity is consistent with the integral magnetic moments, which also agrees with the experiment measurements.

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A Theoretical Analysis of Physical Properties and Half-Metallic Stability under Pressure Effect of the ScNiCrZ (Z=Ga, Al, In) Heusler Alloys

SPIN ◽

10.1142/s2010324721500077 ◽

2021 ◽

pp. 2150007

Author(s):

I. E. Rabah ◽

H. Rached ◽

M. Rabah ◽

D. Rached ◽

N. Benkhettou

Keyword(s):

Heusler Alloys ◽

Ferromagnetic Behavior ◽

Full Potential ◽

Half Metallicity ◽

Half Metallic ◽

Lattice Constants ◽

Wide Range ◽

Quaternary Heusler Alloys ◽

Lmto Method ◽

The Stability

The aim purpose of this study is to investigate the structural, elastic, magnetic, electronic properties and half-metallic stability under pressure of ScNiCrZ ([Formula: see text], Ga and In) quaternary Heusler alloys using full-potential linear muffin-tin orbital (FP-LMTO) method within the gradient generalized approximation (GGA) for exchange, and correlation potential. In order to evaluate the stability of our compounds, the formation energy, and elastic constants have been evaluated. The results showed that our compounds have ferromagnetic ground states and are energetically more stable in type-[Formula: see text] configuration. True half-metallic ferromagnetic behavior with 100% spin polarization at Fermi level [Formula: see text] with high Curie temperature [Formula: see text], and very interesting bandgap in the minority spin are obtained for the three alloys. The calculated total magnetic moment [Formula: see text] for all three alloys is consistent with Slater[Formula: see text]Pauling rule. The half-metallicity is maintained over a wide range of lattice constants making these alloys promising for spintronic, and magneto-electronics applications.

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Structural, electronic, and magnetic properties of CrMnX (X = Ge, Se, Si, and Sn) compounds

Canadian Journal of Physics ◽

10.1139/cjp-2018-0466 ◽

2020 ◽

Vol 98 (3) ◽

pp. 291-296 ◽

Cited By ~ 1

Author(s):

Shabbir Ahmed ◽

M. Shakil ◽

Muhammad Zafar ◽

M.A. Choudhary ◽

T. Iqbal

Keyword(s):

Magnetic Properties ◽

Bulk Modulus ◽

Density Functional ◽

Magnetic Moments ◽

Compositional Variation ◽

Band Structure Calculation ◽

Full Potential ◽

Metallic Behavior ◽

Half Metallic ◽

Electronic And Magnetic Properties

We have studied the structural, electronic, and magnetic properties of CrMnX (X = Ge, Se, Si, and Sn) compounds. The first principles band structure calculation within the framework of density functional theory was used to explore these properties. The full-potential linearized augmented plane wave (FP-LAPW) method as implemented in the Wien2k software package has been used. We investigated the effect of compositional variation on lattice constants, bulk modulus, electronic, and magnetic properties. CrMnSi has the largest while CrMnSe has the smallest bulk modulus among the studied compounds. Our calculated electronic and magnetic properties for CrMnX (X = Ge, Se, Si, and Sn) compounds show that CrMnGe, CrMnSe, and CrMnSi are half-metallic materials with integer magnetic moments while CrMnSn has metallic behavior. These compounds are fascinating for spintronic devices due to their half-metallic properties.

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First-principles investigation of half-metallic ferromagnetism of Fe2YSn (Y = Mn, Ti and V) Heusler alloys

Condensed Matter Physics ◽

10.5488/cmp.24.23703 ◽

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.

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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, 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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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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