First-principles calculation of oxygen vacancy effects on the magnetic properties of the perovskite SrNiO3

Eunsoo Cho, Konstantin Klyukin, Shuai Ning, Jiarui Li, Riccardo Comin, Robert J. Green, Bilge Yildiz, and Caroline A. Ross
Phys. Rev. Materials 5, 094413 – Published 27 September 2021
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Abstract

Nickelates have been studied extensively due to their intriguing physical properties, but less attention has been paid to the properties of divalent A-site cation perovskite nickelates with a formal valence state of 4+ for Ni. Here, we study the electronic and magnetic properties of perovskite SrNiO3δ with an oxygen deficiency δ up to 0.375 using density functional theory. Because of the strong covalency and negative charge transfer energetics, the structure is predicted to exhibit ligand holes , with Ni present as d8L̲2 or d7L̲ and significant magnetic moment at the oxygen sites. The ground state for δ=00.375 consists of ferromagnetically ordered Ni with the Ni and O moments coupled antiferromagnetically, and the removal of oxygen increases the net magnetization. These behaviors are also predicted for other A-site cations such as Ca and Ba. This work demonstrates the importance of ligand holes in oxides with formally high valence Ni, including their influence on the magnetic properties, and motivates further experimental study of the electronic and magnetic properties of nickelates with divalent A-site cations.

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  • Received 14 March 2021
  • Revised 7 July 2021
  • Accepted 7 September 2021

DOI:https://doi.org/10.1103/PhysRevMaterials.5.094413

©2021 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Eunsoo Cho1, Konstantin Klyukin1, Shuai Ning1,2, Jiarui Li3, Riccardo Comin3, Robert J. Green4,5, Bilge Yildiz1,6, and Caroline A. Ross1,*

  • 1Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA
  • 2School of Materials Science and Engineering, National Institute for Advanced Materials, Nankai University, Tianjin 300350, People's Republic of China
  • 3Department of Physics, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA
  • 4Department of Physics and Engineering Physics, University of Saskatchewan, Saskatoon, Saskatchewan, Canada S7N 5E2
  • 5Stewart Blusson Quantum Matter Institute, University of British Columbia, Vancouver, British Columbia, Canada V6T 1Z4
  • 6Department of Nuclear Science and Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA

  • *caross@mit.edu

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Issue

Vol. 5, Iss. 9 — September 2021

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