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

Li, LinyangHebei Univ Technol, Sch Sci, Tianjin 300401, Peoples R China.;Univ Antwerp, Dept Phys, Groenenborgerlaan 171, B-2020 Antwerp, Belgium. (författare)

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

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 (86/354meV) 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.

Kong, XiangruOak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA. (författare)
Chen, Xin,1992-Uppsala universitet,Materialteori(Swepub:uu)xinch987 (författare)
Li, JiaHebei Univ Technol, Sch Sci, Tianjin 300401, Peoples R China. (författare)
Sanyal, BiplabUppsala universitet,Materialteori(Swepub:uu)bisan676 (författare)
Peeters, Francois M.Univ Antwerp, Dept Phys, Groenenborgerlaan 171, B-2020 Antwerp, Belgium.;Yunnan Univ, Dept Phys & Astron, Key Lab Quantum Informat Yunnan Prov, Kunming 650091, Yunnan, Peoples R China. (författare)
Hebei Univ Technol, Sch Sci, Tianjin 300401, Peoples R China.;Univ Antwerp, Dept Phys, Groenenborgerlaan 171, B-2020 Antwerp, Belgium.Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA. (creator_code:org_t)

Av författaren/redakt...: Li, Linyang; Kong, Xiangru; Chen, Xin, 1992-; Li, Jia; Sanyal, Biplab; Peeters, Francoi ...

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