Regensburg 2019 – scientific programme

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MM: Fachverband Metall- und Materialphysik

MM 27: Methods in Computational Materials Modelling (methodological aspects, numerics)

MM 27.6: Talk

Wednesday, April 3, 2019, 16:15–16:30, H44

First principle studies of Electronic, Magnetic, and mechanical properties of (Pt and Ru) ZrTiAl Quaternary Heusler Alloy — •Ramesh Paudel¹ and Jingchuan Zhu^{1, 2} — ¹School of Materials Science and Engineering, Harbin Institute of Technology, Harbin 150001, China — ²2.*National Key Laboratory of Science and Technology on Advanced in Special Environments, Harbin Institute of Technology, Harbin 150001, China

In this study, we investigated the structural, magnetic, mechanical properties of (Pt and Ru) ZrTiAl quaternary Heusler alloys by utilizing density functional theory within the CASTEP code. Investigated equilibrium lattice parameters of these compounds are in great concurrence with other theoretical work. The total magnetic moments of (PT and Ru) ZrTiAl were obtained to be 3*B and 2.99*B per unit formula respectively obeys the Slater Pauling rule. (PT and Ru) ZrTiAl is found to have a spin-flip/half-metallic gap in the minority spin channel while the majority spin channel is metallic. Therefore, both composites showed half-metallic nature and 100 percent spin polarization at the Fermi level. The calculated mechanical results revealed that both materials are mechanically steady and ductile nature. The RuZrTiAl alloy is predicted for the very first time by utilizing the GGA scheme. Our investigated results could be worthwhile for future experimental work and application for spintronic devices.