Effect of substitution on elastic stability, electronic structure and magnetic property of Ni–Mn based Heusler alloys: An ab initio comparison

Roy, Tufan; Gruner, Markus E.; Entel, P.; Chakrabarti, Aparna

doi:10.1016/j.jallcom.2015.01.255

Cited by 42 publications

(40 citation statements)

References 79 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…This is because G R is largely underestimated for the materials which show softening of C ′ ; the reason behind this has been discussed in detail in our previous work. 13 If the ratio (G/B) is greater than ∼0.57, the corresponding crystalline material is supposed to be inherently brittle. According to our calculations, Co 2 PtGa is predicted to possess the lowest inherent crystalline brittleness.…”

Section: B Magnetic and Electronic Propertymentioning

confidence: 99%

Ab initio studies on electronic and magnetic properties of X2PtGa (X=Cr, Mn, Fe, Co) Heusler alloys

Roy

Chakrabarti

2017

Journal of Magnetism and Magnetic Materials

Self Cite

View full text Add to dashboard Cite

Using first-principles calculations based on density functional theory, we probe the electronic and magnetic properties of X2PtGa (X being Cr, Mn, Fe, Co) Heusler alloys. Our calculations predict that all these systems possess inverse Heusler alloy structure in their respective ground states. Application of tetragonal distortion leads to lowering of energy with respect to the cubic phase for all the materials. The equilibrium volumes of both the phases are nearly the same. These results of our calculations indicate that all these materials are prone to undergo martensite transition, as has been recently shown theoretically for Mn2PtGa in the literature. Ground state with a tetragonal symmetry of these materials is supported by the observation of soft tetragonal shear constants in their cubic phase. By comparing the energies of various types of magnetic configurations of these alloys we predict that Cr2PtGa and Mn2PtGa possess ferrimagnetic configuration whereas Fe2PtGa and Co2PtGa possess ferromagneic configuration in their respective ground states.

show abstract

Section: B Magnetic and Electronic Propertymentioning

confidence: 99%

Ab initio studies on electronic and magnetic properties of X2PtGa (X=Cr, Mn, Fe, Co) Heusler alloys

Roy

Chakrabarti

2017

Journal of Magnetism and Magnetic Materials

Self Cite

View full text Add to dashboard Cite

show abstract

“…From the total DOS we can see that for Ni 2 MnGa there is a double peak structure very close to Fermi level. The implication of this peak has been discussed in detail in our previous work and references therein 10 . In case of Ni 2 MnGa, Barman et al have shown that the peak in the minority DOS very close to Fermi level plays a crucial role in favouring martensitic transition 20 .…”

Section: A Electronic Propertymentioning

confidence: 72%

“…* Electronic mail: aparnachakrabarti@gmail.com Recently, on the basis of first principles calculations, 14% MFIS has been reported for Ni 1.75 Pt 0.25 MnGa 9 . It has also been predicted that systematic as well as full substitution at Ni site by Pt, improves the mechanical property as well as martensitic transition temperature 10,11 . In literature it is reported that Mn replacement by Fe in Ni 2 MnGa with suitable amount of substitution pushes T M close to room temperature 12,13 .…”

Section: Introductionmentioning

confidence: 99%

Magnetic interactions and electronic structure of $$\hbox {Pt}_{2}\hbox {Mn}_{1-x}\hbox {Y}_{x} \hbox {Ga (Y = Cr and Fe)}$$ Pt 2 Mn 1 - x Y x Ga (Y = Cr and Fe) system: An ab-initio calculation

Roy¹,

Chakrabarti

2017

Pramana - J Phys

Self Cite

View full text Add to dashboard Cite

First principles density functional theory based calculations have been carried out to predict the effects of Mn replacement by Fe and Cr on electronic as well as magnetic properties of Pt2MnGa as well as Ni2MnGa. All the materials studied here are predicted to have conventional Heusler alloy structure in their ground state and they are found to be electronically stable on the basis of their respective formation energy. The replacement of Mn by Fe leads to a ferromagnetic ground state whereas in case of Mn replacement by Cr an intra-sublattice anti-ferromagnetic configuration has been observed to have lower energy. We study the magnetic exchange interaction between the atoms for the materials with ferromagnetic and anti-ferromagnetic configurations to show the effects of Fe and Cr substitution at Mn site on the magnetic interactions of these systems. Detailed analysis of electronic structure in terms of density of states has been carried out to study the effect of substitution.

show abstract

“…Partial or complete substitution of atoms by various elements or changing of relative concentrations of atoms in well-known Heusler alloys can help in tuning of their various properties [1,2]. The magnetic properties of Ni 2¡x Co x MnGe (0 ¤ x ¤ 1.0) system should be interesting because from first principles calculations the end compounds Ni 2 MnGe and Co 2 MnGe provide two different possibilities of application.…”

Section: Introductionmentioning

confidence: 99%

Effect of Co Substitution on Ni₂MnGe Heusler Alloy: ab initio Study

Pugaczowa‐Michalska

2018

Acta Phys. Pol. A

View full text Add to dashboard Cite

Ab initio calculations shown that the Co substitution instead of Ni in Ni2MnGe with the L21 crystallographic structure leads to a decrease of the lattice constant and an increase of the total magnetic moment of the Ni2¡xCoxMnGe compounds. The Mn(B) has the largest local moment above 3 µB coupled parallel to moments on the Ni(A,C) and Co(A,C), which are found in the ranges of 0.19 £ 0.26 µB for Ni(A,C) and 1.03 £ 0.97 µB for Co(A,C) for studied range of x. Using the results stemming from the total energy calculations, the values of bulk modulus and its pressure derivatives are estimated according to the Murnaghan EOS.

show abstract

Effect of substitution on elastic stability, electronic structure and magnetic property of Ni–Mn based Heusler alloys: An ab initio comparison

Cited by 42 publications

References 79 publications

Ab initio studies on electronic and magnetic properties of X2PtGa (X=Cr, Mn, Fe, Co) Heusler alloys

Ab initio studies on electronic and magnetic properties of X2PtGa (X=Cr, Mn, Fe, Co) Heusler alloys

Magnetic interactions and electronic structure of $$\hbox {Pt}_{2}\hbox {Mn}_{1-x}\hbox {Y}_{x} \hbox {Ga (Y = Cr and Fe)}$$ Pt 2 Mn 1 - x Y x Ga (Y = Cr and Fe) system: An ab-initio calculation

Effect of Co Substitution on Ni₂MnGe Heusler Alloy: ab initio Study

Contact Info

Product

Resources

About

Effect of substitution on elastic stability, electronic structure and magnetic property of Ni–Mn based Heusler alloys: An ab initio comparison

Cited by 42 publications

References 79 publications

Ab initio studies on electronic and magnetic properties of X2PtGa (X=Cr, Mn, Fe, Co) Heusler alloys

Ab initio studies on electronic and magnetic properties of X2PtGa (X=Cr, Mn, Fe, Co) Heusler alloys

Magnetic interactions and electronic structure of $$\hbox {Pt}_{2}\hbox {Mn}_{1-x}\hbox {Y}_{x} \hbox {Ga (Y = Cr and Fe)}$$ Pt 2 Mn 1 - x Y x Ga (Y = Cr and Fe) system: An ab-initio calculation

Effect of Co Substitution on Ni2MnGe Heusler Alloy: ab initio Study

Contact Info

Product

Resources

About

Effect of Co Substitution on Ni₂MnGe Heusler Alloy: ab initio Study