Electronic and magnetic properties of perovskite selenite and tellurite compounds: $$\mathrm{CoSeO_3, NiSeO_3, CoTeO_3}$$, and $$\mathrm{NiTeO_3}$$
Abstract
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.
- Authors:
-
[1];
[1];
[1]
- Univ. of Missouri, Columbia, MO (United States)
- Univ. of Missouri, Columbia, MO (United States); Nanjing Univ. (China)
- Publication Date:
- Research Org.:
- Univ. of Missouri, Columbia, MO (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1581801
- Grant/Contract Number:
- SC0019114
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review B
- Additional Journal Information:
- Journal Volume: 101; Journal Issue: 4; Journal ID: ISSN 2469-9950
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; Mott insulator; slater insulator
Citation Formats
Iasir, A. Rafi M., Lombardi, Todd, Lu, Qiangsheng, Mofrad, Amir M., Vaninger, Mitchel, Zhang, Xiaoqian, and Singh, David J. Electronic and magnetic properties of perovskite selenite and tellurite compounds: $\mathrm{CoSeO_3, NiSeO_3, CoTeO_3}$, and $\mathrm{NiTeO_3}$. United States: N. p., 2020.
Web. doi:10.1103/PhysRevB.101.045107.
Iasir, A. Rafi M., Lombardi, Todd, Lu, Qiangsheng, Mofrad, Amir M., Vaninger, Mitchel, Zhang, Xiaoqian, & Singh, David J. Electronic and magnetic properties of perovskite selenite and tellurite compounds: $\mathrm{CoSeO_3, NiSeO_3, CoTeO_3}$, and $\mathrm{NiTeO_3}$. United States. https://doi.org/10.1103/PhysRevB.101.045107
Iasir, A. Rafi M., Lombardi, Todd, Lu, Qiangsheng, Mofrad, Amir M., Vaninger, Mitchel, Zhang, Xiaoqian, and Singh, David J. Thu .
"Electronic and magnetic properties of perovskite selenite and tellurite compounds: $\mathrm{CoSeO_3, NiSeO_3, CoTeO_3}$, and $\mathrm{NiTeO_3}$". United States. https://doi.org/10.1103/PhysRevB.101.045107. https://www.osti.gov/servlets/purl/1581801.
@article{osti_1581801,
title = {Electronic and magnetic properties of perovskite selenite and tellurite compounds: $\mathrm{CoSeO_3, NiSeO_3, CoTeO_3}$, and $\mathrm{NiTeO_3}$},
author = {Iasir, A. Rafi M. and Lombardi, Todd and Lu, Qiangsheng and Mofrad, Amir M. and Vaninger, Mitchel and Zhang, Xiaoqian and Singh, David J.},
abstractNote = {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.},
doi = {10.1103/PhysRevB.101.045107},
journal = {Physical Review B},
number = 4,
volume = 101,
place = {United States},
year = {Thu Jan 09 00:00:00 EST 2020},
month = {Thu Jan 09 00:00:00 EST 2020}
}
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