Monolayer 1T-LaN2: Dirac spin-gapless semiconductor of p-state and Chern insulator with a high Chern number

Li, Linyang; Kong, Xiangru; Chen, Xin; Li, Jia; Sanyal, Biplab; Peeters, François M.

doi:10.1063/5.0023531

Title: Monolayer 1T-LaN₂: Dirac spin-gapless semiconductor of p-state and Chern insulator with a high Chern number

Journal Article · Tue Oct 06 00:00:00 EDT 2020 · Applied Physics Letters

DOI:https://doi.org/10.1063/5.0023531· OSTI ID:1785684

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Hebei Univ. of Technology, Tianjin (China); Univ. of Antwerp (Belgium)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Uppsala Univ. (Sweden)
School of Science, Hebei University of Technology, Tianjin 300401, China
Univ. of Antwerp (Belgium); Yunnan Univ., Kunming (China)

Two-dimensional transition-metal dinitrides have attracted considerable attention in recent years due to their rich magnetic properties. Here, we focus on rare-earth-metal elements and propose a monolayer of lanthanum dinitride with a 1T structural phase, 1T-LaN2. Using first-principles calculations, we systematically investigated the structure, stability, magnetism, and band structure of this material. It is a flexible and stable monolayer exhibiting a low lattice thermal conductivity, which is promising for future thermoelectric devices. The monolayer shows the ferromagnetic ground state with a spin-polarized band structure. Two linear spin-polarized bands cross at the Fermi level forming a Dirac point, which is formed by the p atomic orbitals of the N atoms, indicating that monolayer 1T-LaN2 is a Dirac spin-gapless semiconductor of p-state. When the spin–orbit coupling is taken into account, a large nontrivial indirect bandgap (86/354 meV) can be opened at the Dirac point, and three chiral edge states are obtained, corresponding to a high Chern number of C = 3, implying that monolayer 1T-LaN2 is a Chern insulator. Importantly, this kind of band structure is expected to occur in more monolayers of rare-earth-metal dinitride with a 1T structural phase.

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

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities Division

Grant/Contract Number:: AC05-00OR22725; A2020202031; 201606220031; 2016-05366; 2017-05447

OSTI ID:: 1785684

Alternate ID(s):: OSTI ID: 1817584

Journal Information:: Applied Physics Letters, Vol. 117, Issue 14; ISSN 0003-6951

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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