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Title: Ferromagnetism with in-plane magnetization, Dirac spin-gapless semiconducting properties, and tunable topological states in two-dimensional rare-earth metal dinitrides

Journal Article · · Physical Review B

Since the successful synthesis of bulk single crystals MoN2 and ReN2, which have a layered structure, transition-metal dinitrides have attracted considerable attention in recent years. Here, we focus on rare-earth metal (Rem) elements, and propose seven stable Rem dinitride monolayers with a 1T structure, namely, 1T-RemN2. We use first-principles calculations, and find that these monolayers have a ferromagnetic ground state with in-plane magnetization. Without spin-orbit coupling (SOC), the band structures are spin-polarized with Dirac points at the Fermi level. Remarkably, the 1T-LuN2 monolayer exhibits an isotropic magnetocrystalline anisotropy energy in the xy plane with in-plane magnetization, indicating easy tunability of the magnetization direction. Additionally, when rotating the magnetization vector in the xy plane, we propose a model that accurately describes the variation of the SOC band gap and the two possible topological states (Weyl-like semimetal and Chern insulator states) whose properties are tunable. The Weyl-like semimetal state is a critical point between the two Chern insulator states with opposite sign of the Chern numbers (±1). The nontrivial band gap (up to 60.3 meV) and the Weyl-like semimetal state are promising for applications in spintronic devices.

Research Organization:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
Sponsoring Organization:
National Natural Science Foundation of China (NSFC); USDOE
Grant/Contract Number:
AC05-00OR22725
OSTI ID:
1840196
Journal Information:
Physical Review B, Journal Name: Physical Review B Journal Issue: 2 Vol. 105; ISSN 2469-9950
Publisher:
American Physical Society (APS)Copyright Statement
Country of Publication:
United States
Language:
English

References (83)

MnNBr Monolayer: A High‐Temperature Ferromagnetic Half‐Metal with Type‐II Weyl Fermions journal May 2021
Aligned Heterointerface-Induced 1T-MoS 2 Monolayer with Near-Ideal Gibbs Free for Stable Hydrogen Evolution Reaction journal January 2019
Spin‐Gapless Semiconductors journal June 2020
YN2 monolayer: Novel p-state Dirac half metal for high-speed spintronics journal January 2017
Four distinct resistive states in van der Waals full magnetic 1T-VSe2/CrI3/1T-VSe2 tunnel junction journal March 2020
1T GdN2 monolayer — Spin-orbit induced magnetic Dirac semiconductor stable at room temperature journal November 2020
Two-dimensional Weyl semimetal with coexisting fully spin-polarized type-I and type-II Weyl points journal February 2021
wannier90: A tool for obtaining maximally-localised Wannier functions journal May 2008
An updated version of wannier90: A tool for obtaining maximally-localised Wannier functions journal August 2014
WannierTools: An open-source software package for novel topological materials journal March 2018
High Thermoelectric Performance of Ag9GaSe6 Enabled by Low Cutoff Frequency of Acoustic Phonons journal December 2017
Spin-gapless semiconductors for future spintronics and electronics journal December 2020
First principles phonon calculations in materials science journal November 2015
Manipulation of Electronic and Magnetic Properties of 3d Transition Metal (Cr, Mn, Fe) Hexamers on Graphene with Vacancy Defects: Insights from First-Principles Theory journal December 2019
Two-Dimensional Square-A 2 B (A = Cu, Ag, Au, and B = S, Se): Auxetic Semiconductors with High Carrier Mobilities and Unusually Low Lattice Thermal Conductivities journal March 2020
Fully Spin-Polarized Nodal Loop Semimetals in Alkaline Metal Monochalcogenide Monolayers journal May 2019
Glide Mirror Plane Protected Nodal-Loop in an Anisotropic Half-Metallic MnNF Monolayer journal December 2019
Atomically Thin Transition-Metal Dinitrides: High-Temperature Ferromagnetism and Half-Metallicity journal November 2015
Strain-Induced Isostructural and Magnetic Phase Transitions in Monolayer MoN 2 journal June 2016
Spin Direction-Controlled Electronic Band Structure in Two-Dimensional Ferromagnetic CrI 3 journal May 2018
Unconventional Charge-Density-Wave Transition in Monolayer 1 T -TiSe 2 journal December 2015
Magnetism of Phthalocyanine-Based Organometallic Single Porous Sheet journal September 2011
A New Molybdenum Nitride Catalyst with Rhombohedral MoS 2 Structure for Hydrogenation Applications journal April 2015
Layer-dependent ferromagnetism in a van der Waals crystal down to the monolayer limit journal June 2017
Gate-tunable phase transitions in thin flakes of 1T-TaS2 journal January 2015
Weyl-like points from band inversions of spin-polarised surface states in NbGeSb journal December 2019
Meron-like topological spin defects in monolayer CrCl3 journal September 2020
Discovery of $${\hat{\boldsymbol{C}}}_2$$ rotation anomaly in topological crystalline insulator SrPb journal April 2021
Strong room-temperature ferromagnetism in VSe2 monolayers on van der Waals substrates journal February 2018
Gate-tunable room-temperature ferromagnetism in two-dimensional Fe3GeTe2 journal October 2018
Tuning the Chern number in quantum anomalous Hall insulators journal December 2020
Computational search for two-dimensional intrinsic half-metals in transition-metal dinitrides journal January 2017
Two-dimensional spin–valley-coupled Dirac semimetals in functionalized SbAs monolayers journal January 2019
Quantum anomalous Hall effect in a stable 1T-YN 2 monolayer with a large nontrivial bandgap and a high Chern number journal January 2018
Na 2 C monolayer: a novel 2p Dirac half-metal with multiple symmetry-protected Dirac cones journal January 2018
The intrinsic magnetism, quantum anomalous Hall effect and Curie temperature in 2D transition metal trihalides journal January 2020
High throughput study on magnetic ground states with Hubbard U corrections in transition metal dihalide monolayers journal January 2020
Emergence of 2D high-temperature nodal-line half-metal in monolayer AgN journal January 2020
1T-CrO 2 monolayer: a high-temperature Dirac half-metal for high-speed spintronics journal January 2021
Intrinsic spin–valley-coupled Dirac state in Janus functionalized β-BiAs monolayer journal January 2021
Prediction of room-temperature ferromagnetism and large perpendicular magnetic anisotropy in a planar hypercoordinate FeB 3 monolayer journal January 2021
Fully spin-polarized Weyl fermions and in/out-of-plane quantum anomalous Hall effects in a two-dimensional d 0 ferromagnet journal January 2021
Time-reversal-breaking Weyl nodal lines in two-dimensional A 3 C 2 (A = Ti, Zr, and Hf) intrinsically ferromagnetic materials with high Curie temperature journal January 2021
A high-temperature quantum anomalous Hall effect in electride gadolinium monohalides journal January 2021
Search for spin gapless semiconductors: The case of inverse Heusler compounds journal January 2013
Recent advances in Dirac spin-gapless semiconductors journal December 2018
Rhenium dinitride: Carrier transport in a novel transition metal dinitride layered crystal journal October 2019
The magnetic, electronic, and light-induced topological properties in two-dimensional hexagonal FeX 2 (X = Cl, Br, I) monolayers journal May 2020
Monolayer 1T-LaN 2 : Dirac spin-gapless semiconductor of p -state and Chern insulator with a high Chern number journal October 2020
Two-dimensional atomic crystals journal July 2005
Gravitation and the Electron journal April 1929
Ordering, metastability and phase transitions in two-dimensional systems journal April 1973
Highly convergent schemes for the calculation of bulk and surface Green functions journal April 1985
Magnetism and magneto-optical effects in bulk and few-layer CrI 3 : a theoretical GGA + U study journal May 2019
Two-dimensional topological semimetals* journal November 2021
Dirac spin-gapless semiconductors: promising platforms for massless and dissipationless spintronics and new (quantum) anomalous spin Hall effects journal November 2016
Two-dimensional Weyl half-semimetal and tunable quantum anomalous Hall effect journal August 2019
Ferromagnetic hybrid nodal loop and switchable type-I and type-II Weyl fermions in two dimensions journal August 2020
Two-dimensional intrinsic ferromagnetic monolayer transition metal oxyhydroxide journal May 2021
Ab initio molecular dynamics for open-shell transition metals journal November 1993
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal October 1996
From ultrasoft pseudopotentials to the projector augmented-wave method journal January 1999
Ab initio calculation of the anomalous Hall conductivity by Wannier interpolation journal November 2006
First-principles investigation of the magnetic anisotropy and magnetic properties of Co/Ni(111) superlattices journal November 2012
Stability and magnetism of strongly correlated single-layer VS 2 journal February 2016
Strong anisotropy and magnetostriction in the two-dimensional Stoner ferromagnet Fe 3 GeTe 2 journal April 2016
Quantum anomalous Hall effect in atomic crystal layers from in-plane magnetization journal August 2016
Z2Pack: Numerical implementation of hybrid Wannier centers for identifying topological materials journal February 2017
Monolayer of the 5 d transition metal trichloride OsCl 3 : A playground for two-dimensional magnetism, room-temperature quantum anomalous Hall effect, and topological phase transitions journal May 2017
Dynamic instabilities in strongly correlated VSe 2 monolayers and bilayers journal December 2017
In-plane magnetization-induced quantum anomalous Hall effect in atomic crystals of group-V elements journal December 2017
Topological nodal-line semimetals in ferromagnetic rare-earth-metal monohalides journal January 2019
Proposal for a New Class of Materials: Spin Gapless Semiconductors journal April 2008
In-Plane Magnetization-Induced Quantum Anomalous Hall Effect journal August 2013
Intrinsic Quantum Anomalous Hall Effect with In-Plane Magnetization: Searching Rule and Material Prediction journal December 2018
New Class of Materials: Half-Metallic Ferromagnets journal June 1983
Generalized Gradient Approximation Made Simple journal October 1996
Weyl and Dirac semimetals in three-dimensional solids journal January 2018
Electric Field Effect in Atomically Thin Carbon Films journal October 2004
Experimental Observation of the Quantum Anomalous Hall Effect in a Magnetic Topological Insulator journal March 2013
Quantum spin Hall effect in two-dimensional transition metal dichalcogenides journal November 2014
Quantum anomalous Hall effect in intrinsic magnetic topological insulator MnBi 2 Te 4 journal January 2020
Emerging photoluminescence from defective vanadium diselenide nanosheets journal January 2018