Ab initio Studies on Electronic and Magnetic Properties of X${}_2$PtGa (X = Cr, Mn, Fe, Co) Heusler Alloys

Abstract

Using first-principles calculations based on density functional theory, we probe the electronic and magnetic properties of X${}_2$PtGa (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 Mn${}_2$PtGa 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 Cr${}_2$PtGa and Mn${}_2$PtGa possess ferrimagnetic configuration whereas Fe${}_2$PtGa and Co${}_2$PtGa possess ferromagneic configuration in their respective ground states.

12 pages, 8 figures

References in corpus (8)

• Calculated electronic and magnetic properties of the half-metallic, transition metal based Heusler compounds
• Design of compensated ferrimagnetic Heusler alloys for giant tunable exchange bias
• Large zero-field cooled exchange-bias in bulk Mn2PtGa
• Theoretical prediction and experimental study of a ferromagnetic shape memory alloy: Ga_2MnNi
• Magnetism in tetragonal manganese-rich Heusler compounds
• Martensitic transition, ferrimagnetism and Fermi surface nesting in Mn_2NiGa
• Probing the possibility of coexistence of martensite transition and half-metallicity in Ni and Co-based full Heusler Alloys : An ab initio Calculation
• Magnetic properties and electronic structure of Mn-Ni-Ga magnetic shape memory alloys

Cited by in corpus (4)

• Large magnetocrystalline anisotropy in tetragonally distorted Heuslers: a systematic study
• Half-metallicity versus Symmetry in Pt, Ni and Co-based Half Heusler Alloys: A First-principles Calculation
• Interplay of phase sequence and electronic structure in the modulated martensites of Mn${}_2$NiGa from first-principles
• Ab initio Study of Effect of Co Substitution on the Magnetic Properties of Ni and Pt-based Heusler Alloys