Stacking effects on the structure and magnetic properties of MoN2
- 1 August 2021
- journal article
- research article
- Published by IOP Publishing in Europhysics Letters
- Vol. 135 (4), 40005
- https://doi.org/10.1209/0295-5075/ac23eb
Abstract
Stacking mode plays an important role in determining the ground state properties of van der Waals layered materials. Here, we study the structure and magnetic properties of 2H-MoN2 with different stacked structures by using first-principles calculations. The results show that the AA', AB, and A'B stacked structures are antiferromagnetic metals, while the AA and AB' stacked structures form the N-N covalent bonds between the neighboring layers and become non-magnetic semiconductors. The magnetic mechanism is analyzed based on the orbital occupation states and the spin-exchange coupling. Our results provide a fundamental understanding of the connection between stacking mode and the magnetic properties of 2H-MoN2, paving the way to utilize it for spintronic applications. Copyright (C) 2021 EPLAKeywords
Funding Information
- Key R&D Program of China (2016YFA0300404)
- National Nature Science Foundation of China under Contracts (11774351)
- National Nature Science Foundation of China under Contracts (U2032215)
- Open Project of State Key Laboratory of Superhard Materials, Jilin University
This publication has 39 references indexed in Scilit:
- Sulfur-catalyzed phase transition in MoS2 under high pressure and temperatureJournal of Physics and Chemistry of Solids, 2014
- Analytic projection from plane-wave and PAW wavefunctions and application to chemical-bonding analysis in solidsJournal of Computational Chemistry, 2013
- Crystal Orbital Hamilton Population (COHP) Analysis As Projected from Plane-Wave Basis SetsThe Journal of Physical Chemistry A, 2011
- Theoretical Description of Carrier Mediated Magnetism in Cobalt Doped ZnOPhysical Review Letters, 2008
- Phonons and related crystal properties from density-functional perturbation theoryReviews of Modern Physics, 2001
- Comment on “Generalized Gradient Approximation Made Simple”Physical Review Letters, 1998
- Efficient iterative schemes forab initiototal-energy calculations using a plane-wave basis setPhysical Review B, 1996
- Projector augmented-wave methodPhysical Review B, 1994
- Ab initiomolecular dynamics for liquid metalsPhysical Review B, 1993
- Inhomogeneous Electron GasPhysical Review B, 1964