3 papers
cond-mat.mtrl-sci2026
Charge-Transfer Electronic Structure of NiX (X = S, Se)
Atsushi Hariki, Takaki Okauchi, Daisuke Takegami +8
We investigate the electronic structures of NiS and NiSe using density functional theory combined with dynamical mean-field theory (DFT+DMFT). A realistic electronic struct…
cond-mat.mtrl-sci2026
Incipient magnetic instability in RuO with random phase approximation
Diana Csontosová, Kyo-Hoon Ahn, Jan Kuneš
We study the instability in RuO using the Hartree-Fock approximation followed by the random phase approximation. We employ a three-orbital Hubbard model without spin-orbit coup…
cond-mat.str-el2023
Mechanism of intermetallic charge transfer and bond disproportionation in BiNiO and PbNiO revealed by hard x-ray photoemission spectroscopy
Tatsuya Yamaguchi, Mizuki Furo, Yuki Sakai +11
Perovskites with Bi or Pb on the A-site host a number of interesting and yet to be understood phenomena such as negative thermal expansion in BiNiO. We employ hard x-ray photoe…