Journal
PHYSICAL REVIEW MATERIALS
Volume 2, Issue 10, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevMaterials.2.104803
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- Materials Sciences and Engineering Division, Basic Energy Sciences, Office of Science, US DOE
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We explore the layered palladium oxides La2PdO4, LaPdO2, and La4Pd3O8 via ab initio calculations. La2PdO4, being low spin d(8), is quite different from its high spin nickel analog. Hypothetical LaPdO2 , despite its d 9 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 d(9) limit (achieved by partial substitution of La with a 4+ ion), we find that an antiferromagnetic insulating state cannot be stabilized due to the less correlated nature of Pd ions. Therefore, 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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