First-principles study of magnetic states and the anomalous Hall conductivity of MNb3S6 (M = Co, Fe, Mn, and Ni)

Park, Hyowon; Heinonen, Olle; Martin, Ivar

doi:10.1103/physrevmaterials.6.024201

Title: First-principles study of magnetic states and the anomalous Hall conductivity of MNb₃S₆ (M = Co, Fe, Mn, and Ni)

Journal Article · 09 February 2022 · Physical Review Materials

DOI: https://doi.org/10.1103/physrevmaterials.6.024201 · OSTI ID:1869180

^[1]; Heinonen, Olle ^[2]; Martin, Ivar ^[2]

Argonne National Lab. (ANL), Argonne, IL (United States); Univ. of Illinois, Chicago, IL (United States)
Argonne National Lab. (ANL), Argonne, IL (United States)

Here, inspired by the observation of the extremely large anomalous Hall effect in the absence of applied magnetic fields or uniform magnetization in CoNb₃S₆ [Nat. Commun. 9, 3280 (2018); Phys. Rev. Research 2, 023051 (2020)], we perform a first-principles study of this and related compounds of the MNb₃S₆ type with different transition metal M ions to determine their magnetic orders and the anomalous Hall conductivity (AHC). We find that noncoplanar antiferromagnetic ordering is favored relative to collinear or coplanar order in the case of M = Co, Fe, and Ni, while ferromagnetic ordering is favored in MnNb₃S₆ at low temperatures. The AHC in these materials with noncoplanar spin ordering can reach about e²/h per crystalline layer, while being negligible for coplanar and collinear cases. We also find that the AHC depends sensitively on doping and reaches a maximum for intermediate values of the local spin exchange potential between 0.3 and 0.8 eV. Our AHC results are consistent with the reported Hall measurements in CoNb₃S₆ and suggest a possibility of similarly large anomalous Hall effects in related compounds.

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Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States)

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

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 1869180

Journal Information:: Physical Review Materials, Journal Name: Physical Review Materials Journal Issue: 2 Vol. 6; ISSN 2475-9953

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Title: First-principles study of magnetic states and the anomalous Hall conductivity of MNb3S6 (M = Co, Fe, Mn, and Ni)

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Title: First-principles study of magnetic states and the anomalous Hall conductivity of MNb₃S₆ (M = Co, Fe, Mn, and Ni)