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Mechanism of intermetallic charge transfer and bond disproportionation in BiNiO3 and PbNiO3 revealed by hard x-ray photoemission spectroscopy

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YAMAGUCHI Tatsuya FURO Mizuki SAKAI Yuki NISHIKUBO Takumi HOJO Hajime AZUMA Masaki OKA Kengo MORI Daisuke INAGUMA Yoshiyuki MIZUMAKI Masaichiro YAMAMOTO Kento KUNEŠ Jan MIZOKAWA Takashi HARIKI Atsushi

Rok publikování 2024
Druh Článek v odborném periodiku
Časopis / Zdroj Physical Review B
Fakulta / Pracoviště MU

Přírodovědecká fakulta

Citace
www https://journals.aps.org/prb/abstract/10.1103/PhysRevB.109.205131
Doi http://dx.doi.org/10.1103/PhysRevB.109.205131
Klíčová slova Metal-insulator transition; Perovskites; Transition metal oxides; Density functional theory; Dynamical mean field theory; Hard x-ray photoelectron spectroscopy; Photoemission spectroscopy
Popis 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 BiNiO3. We employ hard x-ray photoemission spectroscopy of Ni 2p core level as well as valence band to probe the electronic structure of BiNiO 3 and PbNiO3. The experimental results supported by theoretical calculations using dynamical mean-field theory reveal essentially identical electronic structure of the Ni-O subsystem typical of Ni2+ charge-transfer insulators. The two materials are distinguished by filling of the Bi(Pb)-O antibonding states in the vicinity of the Fermi level, which is responsible for the Bi disproportionation in BiNiO3 at ambient pressure and absence of similar behavior in PbNiO3. The present experiments provide evidence for this conclusion by revealing the presence/absence of Bi/Pb 6s states at the top of the valence band in the two materials.

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