Insulating antiferromagnetism in VTe

Parker, David S.; Yin, Li; Samolyuk, German D.; Sanjeewa, Liurukara D.; Wang, Xiaoping; Cooper, Valentino; Liu, Yaohua; Bud’ko, Sergey L.; Sefat, Athena Safa

doi:10.1103/physrevb.105.174414

Insulating antiferromagnetism in VTe

Journal Article · Fri May 13 00:00:00 EDT 2022 · Physical Review. B

DOI:https://doi.org/10.1103/physrevb.105.174414· OSTI ID:1869135

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Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Ames Lab., and Iowa State Univ., Ames, IA (United States)

Here, 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 ($$\frac{1}{2}$$, 0, $$\frac{1}{2}$$) 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 V_0.85Te, 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.

View Accepted Manuscript (DOE)

Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1869135

Journal Information:: Physical Review. B, Journal Name: Physical Review. B Journal Issue: 17 Vol. 105; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
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Insulating antiferromagnetism in VTe

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