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

SPIN ◽  
2017 ◽  
Vol 07 (04) ◽  
pp. 1750010 ◽  
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.

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

2019 ◽  
Vol 33 (31) ◽  
pp. 1950389 ◽  
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.

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

SPIN ◽  
2019 ◽  
Vol 10 (01) ◽  
pp. 2050002 ◽  
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.

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

2011 ◽  
Vol 25 (26) ◽  
pp. 2079-2090 ◽  
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.

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

2018 ◽  
Vol 64 (2) ◽  
pp. 135 ◽  
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.

scholarly journals THE EFFECT OF HYDROGEN ON THE MAGNETIC PROPERTIES OF FeV SUPERLATTICE

2011 ◽  
Vol 25 (29) ◽  
pp. 2239-2248 ◽  
Author(s):  
MOHAMED ELZAIN ◽  
MUATAZ AL BARWANI
Keyword(s):  
Magnetic Moment ◽  
Magnetic Moments ◽  
Full Potential ◽  
Hydrogen Atoms ◽  
Volume Changes ◽  
Average Magnetic Moment ◽  
Augmented Plane Wave ◽  
Magnetic Structures ◽  
Plane Wave Method ◽  
Augmented Plane Wave Method

The electronic and magnetic structures of a hydrogenated and hydrogen free superlattice of three iron monolayers and nine vanadium monolayers are studied using the first principle full-potential augmented-plane-wave method as implemented in WIEN2k package. The average and the local magnetic moments of the system are studied versus the hydrogen positions at the octahedral sites within the superlattice and also versus the filling of the vanadium octahedral location by hydrogen atoms. The local Fe magnetic moment and the average magnetic moment per iron atom are found to increase as the H position moves towards the Fe – V interface. On the other hand, the average magnetic moment per Fe atom is found to initially decrease up to filling by three H atoms and then increases afterwards. To our knowledge, this is the first reporting on the increase in the computed magnetic moment with hydrogenation. These trends of magnetic moments are attributed to the volume changes resulting from hydrogenation and not to electronic hydrogen–metal interaction.

The Structural, Electronic and Magnetic Properties of ARu2Sb2 (A=Sr, Ba)

2012 ◽  
Vol 584 ◽  
pp. 187-191 ◽  
Author(s):  
D.S. Jayalakshmi ◽  
M. Sundareswari
Keyword(s):  
Magnetic Properties ◽  
Structural Parameters ◽  
Full Potential ◽  
Electronic Specific Heat ◽  
Augmented Plane Wave ◽  
Plane Wave Method ◽  
Electronic And Magnetic Properties ◽  
Augmented Plane Wave Method ◽  
Linearized Augmented Plane Wave ◽  
Specific Heat Coefficient

The structural, electronic and magnetic properties of ThCr2Si2-type compounds ARu2Sb2 (A=Sr, Ba) with space group I4/mmm (139) were studied by means of Full Potential – Linearized Augmented Plane Wave Method (FP-LAPW) method by using WIEN2K code. The necessary input parameters to perform the ab-initio calculation for ARu2Sb2 (A=Sr, Ba) are taken from ARu2As2 (A=Sr, Ba). To our knowledge the properties of these compounds have not been investigated before. From this work the optimized structural parameters, bulk modulus, electronic specific heat coefficient, Fermi energy, Magnetic moment are obtained and for ARu2Sb2 (A=Sr, Ba). Density of States histograms and Electron density plots are also plotted to analyze the bonding nature between the atoms in these compounds.

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

2016 ◽  
Vol 34 (4) ◽  
pp. 905-915 ◽  
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).

FIRST-PRINCIPLE THEORETICAL STUDY ON THE CALCIUM FERRITE-TYPE LiMn2O4

2010 ◽  
Vol 03 (02) ◽  
pp. 93-96 ◽  
Author(s):  
MEILING LI ◽  
YUE ZHANG ◽  
LIN LI
Keyword(s):  
Magnetic Moments ◽  
Mixed Valence ◽  
Calcium Ferrite ◽  
Full Potential ◽  
Augmented Plane Wave ◽  
Plane Wave Method ◽  
Augmented Plane Wave Method ◽  
Structural And Electronic Properties ◽  
Mixed Valence Compound ◽  
Linearized Augmented Plane Wave

The structural and electronic properties of the calcium ferrite-type LiMn 2 O 4 were studied using the full-potential linearized augmented plane wave method. The results showed that LiMn 2 O 4 was an antiferromagnetic semiconductor from GGA+U calculations, similar to the experimental report of Li 0.92 Mn 2 O 4. The spin magnetic moments and density of states of Mn atoms showed that LiMn 2 O 4 was a mixed-valence compound with Mn 3+ and Mn 4+ cations randomly distributed amongst the octahedral sites.

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