Insulating antiferromagnetism in VTe

David S. Parker, Li Yin, German D. Samolyuk, Liurukara D. Sanjeewa, Xiaoping Wang, Valentino R. Cooper, Yaohua Liu, Sergey Bud'ko, and Athena S. Sefat
Phys. Rev. B 105, 174414 – Published 13 May 2022

Abstract

We report a detailed theoretical and experimental study on the vanadium monotelluride VTe, which crystallizes in the NiAs hexagonal structure. First-principles calculations reveal a complex hierarchy of magnetic interactions and energy scales, with the ground state theoretically determined as an (12, 0, 12) antiferromagnetic ordering with insulating character and a band gap of 0.5 eV. Experimental synthesis and characterization efforts find a substantially off-stoichiometric orthorhombic structure (a defect NiAs structure) with composition V0.85Te, and an apparent Néel point of some 45 K. First-principles calculations find good agreement with the observed Néel point. We also give an extended examination of the effects of off-stoichiometry on the calculated energetics, finding significant volume-related effects. Our first-principles calculations find the stoichiometric phase VTe to have a negative vanadium defect formation energy of over 1 eV, thus explaining the formation of the off-stoichiometric phase. Finally, we provide a structural explanation for the formation of defect structures in this and numerous other NiAs-structure materials.

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  • Received 13 August 2019
  • Revised 8 April 2022
  • Accepted 3 May 2022

DOI:https://doi.org/10.1103/PhysRevB.105.174414

©2022 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

David S. Parker1, Li Yin1, German D. Samolyuk1, Liurukara D. Sanjeewa1, Xiaoping Wang2, Valentino R. Cooper1, Yaohua Liu2, Sergey Bud'ko3, and Athena S. Sefat1

  • 1Materials Science and Technology Division, Oak Ridge National Laboratory, 1 Bethel Valley Rd., Oak Ridge, Tennessee 37831, USA
  • 2Neutron Scattering Division, Oak Ridge National Laboratory, 1 Bethel Valley Rd., Oak Ridge, Tennessee 37831, USA
  • 3Ames Laboratory and Department of Physics and Astronomy, Iowa State University, Ames, Iowa 20011, USA

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Issue

Vol. 105, Iss. 17 — 1 May 2022

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