Electronic structures, magnetic properties, and martensitic transformation in all-d-metal Heusler-like alloys Cd2MnTM (TM = Fe, Ni, Cu)

The electronic structures, magnetic properties and martensitic transformation in all-d-metal Heusler-like alloys Cd2MnTM (TM=Fe, Ni, Cu) were investigated by the first-principle calculations based on density-functional theory. The results indicate that all three alloys are stabilized in the ferromagnetic L21-type structure. The total magnetic moments mainly come from Mn and Fe atoms for Cd2MnFe, whereas, only from Mn atoms for Cd2MnNi and Cd2MnCu. The magnetic moment at equilibrium lattice constant of Cd2MnFe (6.36 μB) is obviously larger than that of Cd2MnNi (3.95 μB) and Cd2MnCu (3.82 μB). The large negative energy differences (E) between martensite and austenite in Cd2MnFe and Cd2MnNi under tetragonal distortion and different uniform strain indicate the possible occurrence of ferromagnetic martensitic transformation (FMMT). The minimum total energies in martensitic phase are located with the c/a ratios of 1.41 and 1.33 for Cd2MnFe and Cd2MnNi, respectively. The total moments in martensitic state still maintain large values compared with that in cubic state. The study is useful to find the new all-d-metal Heusler alloys with FMMT.

[1]  Zhenxiang Cheng,et al.  Prediction of possible martensitic transformations in all-d-metal Zinc-based Heusler alloys from first-principles , 2019, Journal of Magnetism and Magnetic Materials.

[2]  D. Vanderbilt,et al.  Soft self-consistent pseudopotentials in a generalized eigenvalue formalism. , 1990, Physical review. B, Condensed matter.

[3]  Z. H. Liu,et al.  Large magnetoresistance in single-crystalline Ni50Mn50−xInx alloys (x=14–16) upon martensitic transformation , 2006 .

[4]  Kai Liu,et al.  Martensitic transformation and giant magneto-functional properties in all-d-metal Ni-Co-Mn-Ti alloy ribbons , 2019, Journal of Alloys and Compounds.

[5]  Y. J. Zhang,et al.  Tailoring structural and magnetic properties of Mn3−xFexGa alloys towards multifunctional applications , 2018, IUCrJ.

[6]  F. Hu,et al.  Large magnetic entropy change in a Heusler alloy Ni 52.6 Mn 23.1 Ga 24.3 single crystal , 2001 .

[7]  Oliver Gutfleisch,et al.  Giant magnetocaloric effect driven by structural transitions. , 2012, Nature materials.

[8]  P. J. Webster,et al.  Magnetic order and phase transformation in Ni2MnGa , 1984 .

[9]  K. Ishida,et al.  Magnetic-field-induced shape recovery by reverse phase transformation , 2006, Nature.

[10]  W. H. Wang,et al.  Realization of multifunctional shape-memory ferromagnets in all-d-metal Heusler phases , 2015 .

[11]  Y. Shen,et al.  Elastocaloric effect of all-d-metal Heusler NiMnTi(Co) magnetic shape memory alloys by digital image correlation and infrared thermography , 2019, Applied Physics Letters.

[12]  C. Felser,et al.  Design of compensated ferrimagnetic Heusler alloys for giant tunable exchange bias. , 2015, Nature materials.

[13]  Kai Liu,et al.  Magnetic-field-induced metamagnetic reverse martensitic transformation and magnetocaloric effect in all-d-metal Ni36.0Co14.0Mn35.7Ti14.3 alloy ribbons , 2019, Intermetallics.

[14]  L. Mañosa,et al.  Colossal Elastocaloric Effect in Ferroelastic Ni-Mn-Ti Alloys. , 2019, Physical review letters.

[15]  F. Meng,et al.  Electronic structure, magnetic properties and martensitic transformation in all-d-metal Heusler alloys Zn 2 YMn (Y = Fe, Co, Ni, Cu) , 2018 .

[16]  Zhenxiang Cheng,et al.  Rare earth-based quaternary Heusler compounds MCoVZ (M = Lu, Y; Z = Si, Ge) with tunable band characteristics for potential spintronic applications , 2017, IUCrJ.

[17]  Mehmet Acet,et al.  Giant solid-state barocaloric effect in the Ni-Mn-In magnetic shape-memory alloy. , 2010, Nature materials.

[18]  P. Entel,et al.  Optimization of smart Heusler alloys from first principles , 2013 .

[19]  J. Cai,et al.  Electronic structure, magnetism and phase stability of isostructural Ga2MnCo–Ga2MnV Heusler alloys from first principles , 2014 .

[20]  Yikun Zhang.  Review of the structural, magnetic and magnetocaloric properties in ternary rare earth RE2T2X type intermetallic compounds , 2019, Journal of Alloys and Compounds.

[21]  V. V. Kokorin,et al.  Magnetically controlled shape memory effect in Ni2MnGa intermetallics , 1997 .

[22]  Zhenxiang Cheng,et al.  Competition between cubic and tetragonal phases in all-d-metal Heusler alloys, X 2−xMn1+xV (X = Pd, Ni, Pt, Ag, Au, Ir, Co; x = 1, 0): a new potential direction of the Heusler family , 2019, IUCrJ.

[23]  Stuart S. P. Parkin,et al.  Origin of the Tetragonal Ground State of Heusler Compounds , 2017 .

[24]  Zhi-Yong Wang,et al.  Structural configuration and phase stability in full Heusler alloys Cr2ZnSi and Cr2ZnGe , 2020 .

[25]  Burke,et al.  Generalized Gradient Approximation Made Simple. , 1996, Physical review letters.

[26]  T. Lograsso,et al.  Spin-valve-like magnetoresistance in Mn2NiGa at room temperature. , 2012, Physical review letters.

[27]  G. Fecher,et al.  Crystal Structure of New Heusler Compounds , 2009 .

[28]  M. Yan,et al.  Recent progresses in exploring the rare earth based intermetallic compounds for cryogenic magnetic refrigeration , 2020 .

[29]  Z. H. Liu,et al.  Site preference and tetragonal distortion of Heusler alloy Mn-Ni-V , 2019, Results in Physics.

[30]  Tie Yang,et al.  All-d-metal equiatomic quaternary Heusler hypothetical alloys ZnCdTMn (T = Fe, Ru, Os, Rh, Ir, Ni, Pd, Pt): A first-principle investigation of electronic structures, magnetism, and possible martensitic transformations , 2018, Results in Physics.

[31]  Matt Probert,et al.  First-principles simulation: ideas, illustrations and the CASTEP code , 2002 .

[32]  K. Özdoğan,et al.  Generalized Slater-Pauling rule for the inverse Heusler compounds , 2013 .

[33]  X. M. Zhang,et al.  Preparation and physical properties of a Cr3Al film with a DO3 structure , 2019, IUCrJ.

[34]  Guangheng Wu,et al.  Intermartensitic transformation and magnetic-field-induced strain in Ni52Mn24.5Ga23.5 single crystals , 2001 .

[35]  Y. J. Zhang,et al.  Prediction of fully compensated ferrimagnetic spin-gapless semiconducting FeMnGa/Al/In half Heusler alloys , 2019, IUCrJ.

[36]  Kai Liu,et al.  Dependence of microstructure and magnetism on deposition temperature in Ni-Co-Mn-Ti all-d Heusler alloy thin films , 2019, Journal of Magnetism and Magnetic Materials.

[37]  S. Dar,et al.  Electronic structure, elastic, mechanical, thermodynamic and thermoelectric investigations of Mn2PtX (X=Rh, Pd) Heusler alloys , 2019, Solid State Communications.

[38]  L. Mañosa,et al.  Giant barocaloric effect in all- d -metal Heusler shape memory alloys , 2019, Physical Review Materials.

[39]  Zhenxiang Cheng,et al.  Site preference and tetragonal distortion in palladium-rich Heusler alloys , 2019, IUCrJ.