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Title: 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]; ORCiD logo [1];  [1];  [1]; ORCiD logo [1];  [2]; ORCiD logo [1]
  1. Univ. of Missouri, Columbia, MO (United States)
  2. 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) (SC-22)
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. doi: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. doi:10.1103/PhysRevB.101.045107.
@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 = {2020},
month = {1}
}

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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

Electronic structure and half-metallic transport in the La 1 x Ca x MnO 3 system
journal, January 1996


Disordered local moments and the thermodynamic properties of the Hubbard model in the d metals
journal, December 1982


Magnetic control of ferroelectric polarization
journal, November 2003


Oxide-ion and proton conducting electrolyte materials for clean energy applications: structural and mechanistic features
journal, January 2010

  • Malavasi, Lorenzo; Fisher, Craig A. J.; Islam, M. Saiful
  • Chemical Society Reviews, Vol. 39, Issue 11
  • DOI: 10.1039/b915141a

Applicability of the Strongly Constrained and Appropriately Normed Density Functional to Transition-Metal Magnetism
journal, November 2018


Hybrid functionals based on a screened Coulomb potential
journal, May 2003

  • Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias
  • The Journal of Chemical Physics, Vol. 118, Issue 18
  • DOI: 10.1063/1.1564060

Chemical Structures and Performance of Perovskite Oxides
journal, July 2001

  • Pena, M.; Fierro, J.
  • Chemical Reviews, Vol. 101, Issue 7, p. 1981-2018
  • DOI: 10.1021/cr980129f

The Principles Determining the Structure of Complex Ionic Crystals
journal, April 1929

  • Pauling, Linus
  • Journal of the American Chemical Society, Vol. 51, Issue 4
  • DOI: 10.1021/ja01379a006

Jahn–Teller distortions, cation ordering and octahedral tilting in perovskites
journal, January 2004

  • Lufaso, Michael W.; Woodward, Patrick M.
  • Acta Crystallographica Section B Structural Science, Vol. 60, Issue 1
  • DOI: 10.1107/S0108768103026661

Polymorphous band structure model of gapping in the antiferromagnetic and paramagnetic phases of the Mott insulators MnO, FeO, CoO, and NiO
journal, January 2018


Giant negative magnetoresistance in perovskitelike La 2 / 3 Ba 1 / 3 MnO x ferromagnetic films
journal, October 1993


Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides
journal, September 1976


Interplay between spin, charge and orbital degrees of freedom in magnetic oxides
journal, April 1997


Density functional methods for the magnetism of transition metals: SCAN in relation to other functionals
journal, July 2019


Influence of the exchange screening parameter on the performance of screened hybrid functionals
journal, December 2006

  • Krukau, Aliaksandr V.; Vydrov, Oleg A.; Izmaylov, Artur F.
  • The Journal of Chemical Physics, Vol. 125, Issue 22
  • DOI: 10.1063/1.2404663

Magnetic Effects and the Hartree-Fock Equation
journal, May 1951


The electronic structure of magnetic transition metallic materials
journal, December 1994


Antiferromagnetism. Theory of Superexchange Interaction
journal, July 1950


Crystal Structure and Magnetic Properties of MnSeO 3 , CoSeO 3 , NiSeO 3 and CuSeO 3
journal, February 1975

  • Kohn, Kay; Akimoto, Syun-iti; Inoue, Katsuhiko
  • Journal of the Physical Society of Japan, Vol. 38, Issue 2
  • DOI: 10.1143/JPSJ.38.587

Perovskite-type oxides—The new approach to high- T c superconductivity
journal, July 1988


Onsager cavity fields in itinerant-electron paramagnets
journal, July 1992


First-principles calculations of the electronic structure and spectra of strongly correlated systems: the LDA + U method
journal, January 1997

  • Anisimov, Vladimir I.; Aryasetiawan, F.; Lichtenstein, A. I.
  • Journal of Physics: Condensed Matter, Vol. 9, Issue 4, p. 767-808
  • DOI: 10.1088/0953-8984/9/4/002

Crystal Structure and Magnetic Properties of MnTeO 3 , CoTeO 3 and NiTeO 3
journal, October 1974

  • Kohn, Kay; Akimoto, Syun-iti; Uesu, Yoshiaki
  • Journal of the Physical Society of Japan, Vol. 37, Issue 4
  • DOI: 10.1143/JPSJ.37.1169

Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)]
journal, June 2006

  • Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias
  • The Journal of Chemical Physics, Vol. 124, Issue 21
  • DOI: 10.1063/1.2204597

An interpretation of the magnetic properties of the perovskite-type mixed crystals La1−xSrxCoO3−λ
journal, August 1958


Special quasirandom structures
journal, July 1990


Superexchange interaction and symmetry properties of electron orbitals
journal, July 1959


Ferromagnetic compounds of manganese with perovskite structure
journal, March 1950


Structural Tuning of Ferromagnetism in a 3D Cuprate Perovskite
journal, February 1999


Evolution of the Jahn−Teller Distortion of MnO 6 Octahedra in RMnO 3 Perovskites (R = Pr, Nd, Dy, Tb, Ho, Er, Y): A Neutron Diffraction Study
journal, March 2000

  • Alonso, J. A.; Martínez-Lope, M. J.; Casais, M. T.
  • Inorganic Chemistry, Vol. 39, Issue 5
  • DOI: 10.1021/ic990921e

Mott gapping in 3 d A B O 3 perovskites without Mott-Hubbard interelectronic repulsion energy U
journal, July 2019


Properties of the antiferromagnetic selenite MnSeO 3 and its non-magnetic analogue ZnSnO 3 from first principles calculations
journal, August 2017

  • Honer, C. J.; Prosniewski, M. J.; Putatunda, A.
  • Journal of Physics: Condensed Matter, Vol. 29, Issue 40
  • DOI: 10.1088/1361-648X/aa7f89

Origin of band gaps in 3d perovskite oxides
journal, April 2019


Crystal chemistry of MSeO3 and MTeO3 (M = Mg, Mn, Co, Ni, Cu, and Zn)
journal, May 1976


Band theory of insulating transition-metal monoxides: Band-structure calculations
journal, October 1984