Presentation Information
[9a-A31-9]First-Principles Design of Novel Infinite-Layer Oxides for Achieving Incipient Band States
〇Reo Kono1, Daiki Nakaoka1, Kazuhiko Kuroki2, Hirofumi Sakakibara1,3 (1.Faculty of Eng., Tottori Univ., 2.Dept. of Phys., Univ. of Osaka, 3.AMES, Tottori Univ.)
Keywords:
First-Principles Calculations,Superconductivity
Theoretical prediction of novel superconductors based on first-principles calculations is highly valuable. This study focuses on the "incipient band" state, which is advantageous for superconductivity, to design new high-temperature superconductors with an infinite-layer structure. In infinite-layer nickelates, s-wave superconductivity has been theoretically proposed in the heavily hole-doped region. In this region, Ni atoms approach a d8 electron configuration, and electron scattering between the dx2-y2 band and other 3d bands just below the Fermi level is expected to enhance superconductivity.
In this work, we systematically investigate the structural stability and electronic structures of infinite-layer cobalt oxide LaCoO2 and copper oxide KCuO2, which inherently possess similar d8-like configurations. Structural optimizations and phonon calculations were performed using Quantum ESPRESSO and phonopy to evaluate their dynamical stability. Effective models were constructed using maximally localized Wannier functions and the constrained random phase approximation (cRPA). Furthermore, to accurately handle strong electronic correlations, quasiparticle self-consistent GW (QSGW) calculations were employed. We discuss the possibility of achieving incipient band states and compare these systems with recently highlighted hole-doped infinite-layer copper oxides, paving a new way for exploring transition metal oxide superconductors.
In this work, we systematically investigate the structural stability and electronic structures of infinite-layer cobalt oxide LaCoO2 and copper oxide KCuO2, which inherently possess similar d8-like configurations. Structural optimizations and phonon calculations were performed using Quantum ESPRESSO and phonopy to evaluate their dynamical stability. Effective models were constructed using maximally localized Wannier functions and the constrained random phase approximation (cRPA). Furthermore, to accurately handle strong electronic correlations, quasiparticle self-consistent GW (QSGW) calculations were employed. We discuss the possibility of achieving incipient band states and compare these systems with recently highlighted hole-doped infinite-layer copper oxides, paving a new way for exploring transition metal oxide superconductors.