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Giant orbital polarization of Ni2+ in a square planar environment

Mandal, P and Patel, RK and Rout, D and Banerjee, R and Bag, R and Karmakar, K and Narayan, A and Freeland, JW and Singh, S and Middey, S (2021) Giant orbital polarization of Ni2+ in a square planar environment. In: Physical Review B, 103 (6).

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Official URL: https://doi.org/10.1103/PhysRevB.103.L060504


Finding large orbital polarization in Ni-based oxides has become a topic of paramount interest in recent years due to the prospect of finding superconductivity. In this work, we investigate the electronic structure of single-crystalline samples of Sr2CuO3 and Ni-doped Sr2CuO3 containing Cu/NiO4 square planar units. Our polarization-dependent x-ray absorption spectroscopy experiments reveal extremely large orbital polarization (�63) for Ni2+. Cluster calculations and ab initio calculations find that the giant orbital polarization arises due to the low-spin (S=0) configuration with two holes in the Ni 3dx2-y2 orbital, contrary to the expected high-spin (S=1) state from Hund's first rule. © 2021 American Physical Society.

Item Type: Journal Article
Publication: Physical Review B
Publisher: American Physical Society
Additional Information: The copyright for this article belongs to American Physical Society
Keywords: Calculations; Copper compounds; Electronic structure; Nickel oxide; Strontium compounds; X ray absorption spectroscopy, Ab initio calculations; Cluster calculations; High spins; Ni-doped; Orbital polarizations; Single-crystalline; Sr2CuO3, Polarization
Department/Centre: Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Division of Physical & Mathematical Sciences > Physics
Date Deposited: 24 Mar 2021 10:22
Last Modified: 24 Mar 2021 10:22
URI: http://eprints.iisc.ac.in/id/eprint/68523

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