Ab initio prediction of ferrimagnetism, exchange interactions and Curie temperatures in Mn2TiZ Heusler compounds

Abstract

The Heusler compounds Mn${}_2$TiZ (Z = Al, Ga, In, Si, Ge, Sn, P, As, Sb) are of large interest due to their potential ferrimagnetic properties and high spin polarization. Here, we present calculations of the structural and magnetic properties of these materials. Their magnetic moment follows the Slater-Pauling rule $m=N_V-24$. None of them is actually a perfect half-metallic ferrimagnet, but some exhibit more than 90% spin polarization and Curie temperatures well above room temperature. The exchange interactions are complex, direct and indirect exchange contributions are identified. The Curie temperature scales with the total magnetic moment, and it has a positive pressure dependence. The role of the Z element is investigated: it influences the properties of the compounds mainly via its valence electron number and its atomic radius, which determines the lattice parameter. Based on these results, Mn${}_2$TiSi, Mn${}_2$TiGe, and Mn${}_2$TiSn are proposed as candidates for spintronic applications.

arXiv comment13 pages, 6 figures

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• Probing the possibility of coexistence of martensite transition and half-metallicity in Ni and Co-based full Heusler Alloys : An ab initio Calculation
• Editorial Comment on the Special Issue of "Information in Dynamical Systems and Complex Systems"
• Pressure dependence of Curie temperature and resistivity in complex Heusler alloys
• A first-principles DFT+GW study of spin-filter and spin-gapless semiconducting Heusler compounds
• Understanding the origin of the magneto-caloric effects in substitutional Ni-Mn-Sb-Z (Z=Fe, Co, Cu) compounds: insights from first-principles calculations
• Giant magnetocaloric effect driven by first-order magneto-structural transition in cosubstituted Ni-Mn-Sb Heusler compounds: predictions from \textit{Ab initio} and Monte Carlo calculations
• Ab-initio calculation of effective exchange interactions, spin waves, and Curie temperature in L2_1- and L1_2-type local moment ferromagnets
• Ab initio Study of Effect of Co Substitution on the Magnetic Properties of Ni and Pt-based Heusler Alloys
• Magnetic Interactions and Electronic Structure of Pt${}_2$Mn${}_{1-x}$Y${}_x$Ga (Y = Cr and Fe) system : An ab-initio calculation