Layered palladates and their relation to nickelates and cuprates

Botana, Antia S.; Norman, M. R.

doi:10.1103/PhysRevMaterials.2.104803

Title: Layered palladates and their relation to nickelates and cuprates

Journal Article · Mon Oct 08 00:00:00 EDT 2018 · Physical Review Materials

DOI:https://doi.org/10.1103/PhysRevMaterials.2.104803· OSTI ID:1487132

Botana, Antia S. ^[1]; Norman, M. R. ^[2]

Argonne National Lab. (ANL), Argonne, IL (United States); Arizona State Univ., Tempe, AZ (United States)
Argonne National Lab. (ANL), Argonne, IL (United States)

We explore the layered palladium oxides La₂PdO₄, LaPdO₂, and La₄Pd₃O₈ via ab initio calculations. La₂PdO₄, being low spin d⁸, is quite different from its high spin nickel analog. Hypothetical LaPdO₂, despite its d⁹ configuration, has a paramagnetic electronic structure very different from cuprates. On the other hand, the hypothetical trilayer compound La₄Pd₃O₈ (d^8.67) is more promising in that its paramagnetic electronic structure is very similar to that of overdoped cuprates. But even in the d⁹ limit (achieved by partial substitution of La with a4+ion), we find that an antiferromagnetic insulating state cannot be stabilized due to the less correlated nature of Pd ions. Furthermore, this material, if it could be synthesized, would provide an ideal platform for testing the validity of magnetic theories for high-temperature superconductivity.

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Research Organization:: Argonne National Lab. (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 1487132

Alternate ID(s):: OSTI ID: 1477572

Journal Information:: Physical Review Materials, Vol. 2, Issue 10; ISSN 2475-9953

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 9 works

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