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Title: Layered palladates and their relation to nickelates and cuprates

Abstract

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 (d8.67) 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.

Authors:
 [1];  [2]
  1. Argonne National Lab. (ANL), Argonne, IL (United States); Arizona State Univ., Tempe, AZ (United States)
  2. Argonne National Lab. (ANL), Argonne, IL (United States)
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1487132
Alternate Identifier(s):
OSTI ID: 1477572
Grant/Contract Number:  
AC02-06CH11357
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review Materials
Additional Journal Information:
Journal Volume: 2; Journal Issue: 10; Journal ID: ISSN 2475-9953
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Botana, Antia S., and Norman, M. R. Layered palladates and their relation to nickelates and cuprates. United States: N. p., 2018. Web. doi:10.1103/PhysRevMaterials.2.104803.
Botana, Antia S., & Norman, M. R. Layered palladates and their relation to nickelates and cuprates. United States. https://doi.org/10.1103/PhysRevMaterials.2.104803
Botana, Antia S., and Norman, M. R. Mon . "Layered palladates and their relation to nickelates and cuprates". United States. https://doi.org/10.1103/PhysRevMaterials.2.104803. https://www.osti.gov/servlets/purl/1487132.
@article{osti_1487132,
title = {Layered palladates and their relation to nickelates and cuprates},
author = {Botana, Antia S. and Norman, M. R.},
abstractNote = {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 (d8.67) 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.},
doi = {10.1103/PhysRevMaterials.2.104803},
journal = {Physical Review Materials},
number = 10,
volume = 2,
place = {United States},
year = {Mon Oct 08 00:00:00 EDT 2018},
month = {Mon Oct 08 00:00:00 EDT 2018}
}

Journal Article:

Citation Metrics:
Cited by: 9 works
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Figures / Tables:

FIG. 1 FIG. 1: Structure of (a) infinite layer (112), (b) single layer (214), and (c) trilayer (438) phases. Oxygen atoms in red, palladium atoms in blue, and lanthanum atoms in green. The square planar environment of Pd atoms is highlighted.

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Works referencing / citing this record:

Materials design of dynamically stable d 9 layered nickelates
journal, February 2020


Figures/Tables have been extracted from DOE-funded journal article accepted manuscripts.