Composition-dependent structural and magnetic properties of Ni–Mn–Ga alloys studied by ab initio calculations

Xu, Nan; Raulot, Jean‐Marc; Li, Z. B.; Bai, Jintao; Yang, Bin; Zhang, Yudong; Meng, Xiangying; Zhao, Xiang; Zuo, Liang; Esling, Claude

doi:10.1007/s10853-015-8951-y

Cited by 17 publications

(7 citation statements)

References 50 publications

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“…To calculate the electronic structure and MOKE spectra in Ni-rich alloys in the 7M incommensurate modulated orthorhombic I mmm structure, we modified the lattice constants according to Ref. [36] (a = 4.243Å, b = 5.421Å, and c = 29.317Å).…”

Section: B Computational Detailsmentioning

confidence: 99%

“…The dope composition strongly influences the electronic, structural, and magnetic properties of Ni-Mn-Ga shape memory alloys [21,36,[38][39][40][41]. Chakrabarti et al [21] show that the total magnetic moment decreases with Ni excess.…”

Section: Introductionmentioning

confidence: 99%

“…Chakrabarti et al [21] show that the total magnetic moment decreases with Ni excess. Therewith, an Ni doping decreases the unit cell volume, whereas an Mn doping increases it [36]. Jiang et al [42] demonstrated experimentally that the measured high-field saturation magnetization is equal to 4.…”

Section: Introductionmentioning

confidence: 99%

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Electronic structure and magneto-optical Kerr effect spectra of ferromagnetic shape-memory Ni-Mn-Ga alloys: Experiment and density functional theory calculations

et al. 2016

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In this joint experimental and ab initio study, we focused on the influence of the chemical composition and martensite phase transition on the electronic, magnetic, optical, and magneto-optical properties of the ferromagnetic shape-memory Ni-Mn-Ga alloys. The polar magneto-optical Kerr effect (MOKE) spectra for the polycrystalline sample of the Ni-Mn-Ga alloy of Ni 60 Mn 13 Ga 27 composition were measured by means of the polarization modulation method over the photon energy range 0.8 hν 5.8 eV in magnetic field up to 1.5 T. The optical properties (refractive index n and extinction coefficient k) were measured directly by spectroscopic ellipsometry using the rotating analyzer method. To complement experiments, extensive firstprinciples calculations were made with two different first-principles approaches combining the advantages of a multiple scattering Green function method and a spin-polarized fully relativistic linear-muffin-tin-orbital method. The electronic, magnetic, and MO properties of Ni-Mn-Ga Heusler alloys were investigated for the cubic austenitic and modulated 7M-like incommensurate martensitic phases in the stoichiometric and off-stoichiometric compositions. The optical and MOKE properties of Ni-Mn-Ga systems are very sensitive to the deviation from the stoichiometry. It was shown that the ab initio calculations reproduce well experimental spectra and allow us to explain the microscopic origin of the Ni 2 MnGa optical and magneto-optical response in terms of interband transitions. The band-by-band decomposition of the Ni 2 MnGa MOKE spectra is presented and the interband transitions responsible for the prominent structures in the spectra are identified.

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Section: B Computational Detailsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Electronic structure and magneto-optical Kerr effect spectra of ferromagnetic shape-memory Ni-Mn-Ga alloys: Experiment and density functional theory calculations

et al. 2016

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“…The most theoretical investigations of Ni-Mn-Ga have concentrated on the properties of Ni 2+x Mn 1−x Ga and Ni 2 Mn 1+x Ga 1−x (for instance see Refs. [27][28][29][30][31][32] ). There were few attempts performed by our group to mapping structural and magnetic properties onto a ternary diagram for Ni-Mn-Ga in austenitic phase [33][34][35] .…”

Section: Introductionmentioning

confidence: 99%

Ternary phase diagram of Ni-Mn-Ga: insights from ab initio calculations

et al. 2018

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Abstract. In this work we perform a wide-range systematic study of the family off-stoichiometric Ni-Mn-Ga alloys by using the supercell approach in the framework of density functional theory. Our goal is to explore the compositional variations of the structural stability and magnetic properties of Ni-Mn-Ga compositions. As a result equilibrium lattice parameters, bulk moduli, total magnetic moments, and formation energies of a wide range of Heusler alloys have been mapped on compositional ternary diagrams.

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“…Meaningful and systematic predictions from first-principles computations could allow for more efficient strategies of exploring wide ranges of non-stoichiometric compositions. Earlier, ab initio methods were used to explore structural, magnetic, vibrational, and thermodynamic properties of Ni 2+x Mn 1−x Ga and Ni 2 Mn 1+x Ga 1−x alloys (for instance, see References [30][31][32][33][34][35][36]).…”

Section: Introductionmentioning

confidence: 99%

A Ternary Map of Ni–Mn–Ga Heusler Alloys from Ab Initio Calculations

Sokolovskaya

Мирошкина

Байгутлин

et al. 2021

Metals

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In the search for new magnetic functional materials, non-stoichiometric compounds remain a relatively unexplored territory. While experimentalists create new compositions looking for improved functional properties, their work is not guided by systematic theoretical predictions. Being designed for perfect periodic crystals, the majority of first-principles approaches struggle with the concept of a non-stoichiometric system. In this work, we attempt a systematic computational study of magnetic and structural properties of Ni–Mn–Ga, mapped onto ternary composition diagrams. Compositional stability was examined using the convex hull analysis. We show that the cubic austenite has its stability region close to the stoichiometric Ni2MnGa, in agreement with experimental data, while the tetragonal martensite spreads its stability over a wider range of Mn and Ni contents. The unstable compositions in both austenite and martensite states are located in the Ga-rich corner of the ternary diagram. We note that simultaneous stability of the austenite and martensite should be considered for potentially stable compounds suitable for synthesis. The majority of compounds are predicted to be ferrimagnetically ordered in both austenitic and martensitic states. The methodology used in this work is computationally tractable, yet it delivers some predictive power. For experimentalists who plan to synthesize stable Ni–Mn–Ga compounds with ferromagnetic order, we narrow the target compositional range substantially.

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Composition-dependent structural and magnetic properties of Ni–Mn–Ga alloys studied by ab initio calculations

Cited by 17 publications

References 50 publications

Electronic structure and magneto-optical Kerr effect spectra of ferromagnetic shape-memory Ni-Mn-Ga alloys: Experiment and density functional theory calculations

Electronic structure and magneto-optical Kerr effect spectra of ferromagnetic shape-memory Ni-Mn-Ga alloys: Experiment and density functional theory calculations

Ternary phase diagram of Ni-Mn-Ga: insights from ab initio calculations

A Ternary Map of Ni–Mn–Ga Heusler Alloys from Ab Initio Calculations

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