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Title: Layered palladates and their relation to nickelates and cuprates

We explore the layered palladium oxides La 2PdO 4, LaPdO 2, and La 4Pd 3O 8 via ab initio calculations. La 2PdO 4, being low spin d 8, is quite different from its high spin nickel analog. Hypothetical LaPdO 2, despite its d 9 configuration, has a paramagnetic electronic structure very different from cuprates. On the other hand, the hypothetical trilayer compound La 4Pd 3O 8 (d 8.67) is more promising in that its paramagnetic electronic structure is very similar to that of overdoped cuprates. But even in the d 9 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:
Grant/Contract Number:
AC02-06CH11357
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)
Research Org:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE
OSTI Identifier:
1487132
Alternate Identifier(s):
OSTI ID: 1477572

Botana, Antia S., and Norman, M. R.. Layered palladates and their relation to nickelates and cuprates. United States: N. p., Web. doi:10.1103/PhysRevMaterials.2.104803.
Botana, Antia S., & Norman, M. R.. Layered palladates and their relation to nickelates and cuprates. United States. doi:10.1103/PhysRevMaterials.2.104803.
Botana, Antia S., and Norman, M. R.. 2018. "Layered palladates and their relation to nickelates and cuprates". United States. doi:10.1103/PhysRevMaterials.2.104803.
@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 = {2018},
month = {10}
}

Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996
  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865