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Persistence of antiferromagnetic ordering after pressure-induced gap closure in the Slater insulator NaOsO3

Prasun Boyal and Priya Mahadevan*

  • *Contact author: priya.mahadevan@gmail.com

Phys. Rev. B 111, L020403 – Published 9 January, 2025

DOI: https://doi.org/10.1103/PhysRevB.111.L020403

Abstract

We examine the insulator-to-metal transition taking place in NaOsO3, a Slater insulator, under pressure. While an antiferromagnetic metallic phase is absent in Slater's picture, we find a robust phase present with a high ordering temperature. This is traced to the negative charge transfer energy regime to which the system belongs. The band gap is found to have a weak pressure dependence, an order of magnitude smaller than other known materials. This follows from the unusual d filling to which Os corresponds, with the antiferromagnetism favoring the insulating state. Consequently, the pressure-dependent bond length decrease and the bond angle variations compete in minimizing the changes in the effective hopping between the Os sites, leading to a “persistent insulating” state.

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