期刊
NANO LETTERS
卷 16, 期 7, 页码 4576-4582出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.nanolett.6b01841
关键词
Isostructural phase transition; transition metal dinitrides; first-principles calculations; two-dimensional materials; magnetic phase transition
类别
资金
- National Natural Science Foundation of China [61574123, 11374009]
- Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund
- Singapore MOE Academic Research Fund [SUTD-T1-2015004]
- [SUTD-SRG-EPD2013062]
The change of bonding status, typically occurring only in chemical processes, could dramatically alter the material properties. Here, we show that a tunable breaking and forming of a diatomic bond can be achieved through physical means, i.e., by a moderate biaxial strain, in the newly discovered MoN2 two-dimensional (2D) material. On the basis of first-principles calculations, we predict that as the lattice parameter is increased under strain, there exists an isostructural phase transition at which the N-N distance has a sudden drop, corresponding to the transition from a N-N nonbonding state to a N-N single bond state. Remarkably, the bonding change also induces a magnetic phase transition, during which the magnetic moments transfer from the N(2p) sublattice to the Mo(4d) sublattice; meanwhile, the type of magnetic coupling is changed from ferromagnetic to antiferromagnetic. We provide a physical picture for understanding these striking effects. The discovery is not only of great scientific interest in exploring unusual phase transitions in low-dimensional systems, but it also reveals the great potential of the 2D MoN2 material in the nanoscale mechanical, electronic, and spintronic applications.
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