Electronic and magnetic properties of perovskite selenite and tellurite compounds: $$\mathrm{CoSeO_3, NiSeO_3, CoTeO_3}$$, and $$\mathrm{NiTeO_3}$$

Journal Article · 08 January 2020 · Physical Review B

DOI: https://doi.org/10.1103/PhysRevB.101.045107 · OSTI ID:1581801

Iasir, A. Rafi M. ^[1]; Lombardi, Todd  ^[2]; Lu, Qiangsheng ^[2]; Mofrad, Amir M. ^[2]; Vaninger, Mitchel  ^[2]; Zhang, Xiaoqian ^[3]; Singh, David J.  ^[2]

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1. Univ. of Missouri, Columbia, MO (United States); University of Missouri
2. Univ. of Missouri, Columbia, MO (United States)
3. Univ. of Missouri, Columbia, MO (United States); Nanjing Univ. (China)

Selenium and tellurium are among the few elements that form $$ABO_3$$ perovskite structures with a four valent ion in the $$A$$ site. This leads to highly distorted structures and unusual magnetic behavior. In this article, we investigate the Co and Ni selenite and tellurite compounds, $$\mathrm{CoSeO_3, CoTeO_3, NiSeO_3}$$, and $$\mathrm{NiTeO_3}$$, using first principles calculations. We find an interplay of crystal field and Jahn-Teller distortions that underpin the electronic and magnetic properties. While all compounds are predicted to show an insulating G-type antiferromagnetic ground state, there is a considerable difference in the anisotropy of the exchange interactions between the Ni and Co compounds. This is related to the Jahn-Teller distortion. Finally, we observe that these four compounds show characteristics generally associated with Mott insulators, even when described at the level of standard density functional theory. Finally, these are then dense bulk insulators that are correctly described as insulators in a standard band structure picture but that satisfy the common experimental criteria to classify them as Mott-type insulators.

• Research Organization: Univ. of Missouri, Columbia, MO (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Grant/Contract Number: SC0019114
• OSTI ID: 1581801
• Journal Information: Physical Review B, Journal Name: Physical Review B Journal Issue: 4 Vol. 101; ISSN 2469-9950; ISSN PRBMDO
• Publisher: American Physical Society (APS)Copyright Statement
• Country of Publication: United States
• Language: English