[19p-C301-1~14] 9.5 New functional materials and new phenomena

3:00 PM - 3:15 PM JST(6:00 AM - 6:15 AM UTC)Presentation by Applicant for JSAP Young Scientists Presentation AwardEnglish Presentation

[19p-C301-7] Electronic structures in magnetic shape memory alloys Fe₃X (X=Pd, Pt) by quasiparticle self-consistent GW

〇(D)Artur Akatov¹, Masao Obata¹, Jakub Lustinec¹, Rinku Majumder¹, Takao Kotani², Tatsuki Oda¹ (1.Kanazawa Univ., 2.Tottori Univ.)

Keywords:

Ferromagnetic Shape Memory Alloy

Fe-Pd and Fe-Pt alloys can find applications in ferromagnetic shape memory alloy (FSMA). In the research history to these FSMAs, the electronic structures have been investigated using the best method at that time. Indeed, for the Ni-Mn-Ga system of FSMA, the theoretical various approaches have been performed as well as a lot of experimental investigations. Our group has applied a new advanced first-principles theoretical approach to the stoichiometric regular alloy and have found that the lattice modulation of martensite phase suggested from the austenite phase was obtained as a result of electronic structure calculations [1]. Such agreement with experiments has never been obtained by the conventional theoretical approach. In this work, the electronic structures of Fe₃Pd and Fe₃Pt have been performed for investigating their ferromagnetic shape memory effect with using the advanced method: quasiparticle self-consistent GW (QSGW) method. This allows us to include electron localization effect more realistically than those in the conventional method of density functional theory (DFT). Calculations were performed for the cases with cubic symmetry. For investigating conditions to structural instability in detail from the electronic states, we calculated the generalized susceptibility. Its profiles indicated different behavior between the QSGW and DFT methods. Such difference implies difference in the conditions of martensitic transformation. We may also investigate both the effects on spin-orbit interaction in the electronic structure and physical accuracy of QSGW methods compared with results of the experimental measurements. The details of the systems and calculations will be discussed in the presentation.
[1] M. Obata, T. Kotani, and T. Oda, Phys. Rev. Materials, 7, 024413 (2023)