Presentation Information

2:45 PM - 3:00 PM JST(5:45 AM - 6:00 AM UTC)Presentation by Applicant for JSAP Young Scientists Presentation Award

[8p-N404-6]Theoretical analysis of orbital-space superconductivity in layered palladium compounds using the combination of FLEX and QSGW method

〇(M2)Yuto Hoshi¹, Kensei Ushio¹, Kazuhiko Kuroki², Hirohumi Sakakibara³ (1.GSE, Tottori Univ., 2.Osaka Univ., 3.AMES, Tottori Univ.)

Keywords:

superconductor,first principles calculation

While real-space bilayer systems such as La₃Ni₂O₇have recently been discovered, no superconductors based on orbital-space bilayer models have yet been identified. As potential candidates, we investigate Ba₂PdO₂Cl₂ and La₂PdO₄ using a combination of first-principles calculations based on the quasiparticle self-consistent GW (QSGW) method, a higher-accuracy first-principles method than standard LDA/GGA functionals in DFT, and many-body calculations within the fluctuation exchange (FLEX) approximation. In this presentation, we will report our results for the most stable structures under hydrostatic pressure as well as for electron- and hole-doped cases, in comparison with previous studies.

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