Cobalt-based magnetic Weyl semimetals with high-thermodynamic stabilities

Wei Luo; Yuma Nakamura; Jinseon Park; Mina Yoon

doi:10.1038/s41524-020-00461-w

Cobalt-based magnetic Weyl semimetals with high-thermodynamic stabilities

Wei Luo, Yuma Nakamura, Jinseon Park, Mina Yoon

Microstructural Evolution Modeling

Research output: Contribution to journal › Article › peer-review

12 Scopus citations

Abstract

Recent experiments identified Co₃Sn₂S₂ as the first magnetic Weyl semimetal (MWSM). Using first-principles calculation with a global optimization approach, we explore the structural stabilities and topological electronic properties of cobalt (Co)-based shandite and alloys, Co₃MM’X₂ (M/M’ = Ge, Sn, Pb, X = S, Se, Te), and identify stable structures with different Weyl phases. Using a tight-binding model, for the first time, we reveal that the physical origin of the nodal lines of a Co-based shandite structure is the interlayer coupling between Co atoms in different Kagome layers, while the number of Weyl points and their types are mainly governed by the interaction between Co and the metal atoms, Sn, Ge, and Pb. The Co₃SnPbS₂ alloy exhibits two distinguished topological phases, depending on the relative positions of the Sn and Pb atoms: a three-dimensional quantum anomalous Hall metal, and a MWSM phase with anomalous Hall conductivity (~1290 Ω⁻¹ cm⁻¹) that is larger than that of Co₂Sn₂S₂. Our work reveals the physical mechanism of the origination of Weyl fermions in Co-based shandite structures and proposes topological quantum states with high thermal stability.

Original language	English
Article number	2
Journal	npj Computational Materials
Volume	7
Issue number	1
DOIs	https://doi.org/10.1038/s41524-020-00461-w
State	Published - Dec 2021

Funding

This manuscript has been authored by UT-Battelle, LLC, under contract DE-AC05-00OR22725 with the US Department of Energy (DOE). The US government retains and the publisher, by accepting the article for publication, acknowledges that the US government retains a nonexclusive, paid-up, irrevocable, worldwide license to publish or reproduce the published form of this manuscript, or allow others to do so, for US government purposes. DOE will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan (http:// energy.gov/downloads/doe-public-access-plan). The research was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Materials Sciences and Engineering Division; by the Center of nanophase Materials Sciences, which is a DOE Office of Science User Facility; and by the Creative Materials Discovery Program through the National Research Foundation of Korea (NRF) funded by the Ministry of Science, ICT and Future Planning (NRF-2016M3D1A1919181). This research used resources of the Oak Ridge Leadership Computing Facility and the National Energy Research Scientific Computing Center, U.S. Department of Energy Office of Science User Facilities.

Funders	Funder number
Office of Basic Energy Sciences
US Department of Energy
U.S. Department of Energy
Office of Science
Division of Materials Sciences and Engineering
Ministry of Science, ICT and Future Planning	NRF-2016M3D1A1919181
National Research Foundation of Korea

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abstract = "Recent experiments identified Co3Sn2S2 as the first magnetic Weyl semimetal (MWSM). Using first-principles calculation with a global optimization approach, we explore the structural stabilities and topological electronic properties of cobalt (Co)-based shandite and alloys, Co3MM{\textquoteright}X2 (M/M{\textquoteright} = Ge, Sn, Pb, X = S, Se, Te), and identify stable structures with different Weyl phases. Using a tight-binding model, for the first time, we reveal that the physical origin of the nodal lines of a Co-based shandite structure is the interlayer coupling between Co atoms in different Kagome layers, while the number of Weyl points and their types are mainly governed by the interaction between Co and the metal atoms, Sn, Ge, and Pb. The Co3SnPbS2 alloy exhibits two distinguished topological phases, depending on the relative positions of the Sn and Pb atoms: a three-dimensional quantum anomalous Hall metal, and a MWSM phase with anomalous Hall conductivity (~1290 Ω−1 cm−1) that is larger than that of Co2Sn2S2. Our work reveals the physical mechanism of the origination of Weyl fermions in Co-based shandite structures and proposes topological quantum states with high thermal stability.",

author = "Wei Luo and Yuma Nakamura and Jinseon Park and Mina Yoon",

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Cobalt-based magnetic Weyl semimetals with high-thermodynamic stabilities

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