Structural and magneto-electronic properties and electric field-mediated effects for transition metal-terminated zigzag h-BN nanoribbons

Literature Information

Publication Date 2017-01-04
DOI 10.1039/C6CP06909F
Impact Factor 3.676
Authors

J. Liu, Z. H. Zhang, P. F. Yuan, Z. Q. Fan


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Abstract

The structural and magneto-electronic properties and electric field-mediated effects for zigzag boron nitride nanoribbons (ZBNNRs) terminated with typical transition metal (TM) atoms (TM-ZBNNRs) are investigated systematically. Our work demonstrates that ZBNNRs form strong bonds with all studied termination atoms. The strong interactions and large orbital hybridizations of TM atoms to the ribbon make the magnetic anisotropy enhanced significantly, favorably to stabilize magnetism. The spin-split features for such hybridized structures can occur in most of the magnetic configurations, leading to a large magnetic moment. Higher spin polarization can be found in the ferromagnetic (FM) state. In particular, spin polarization exceeding 90% at the Fermi level can be achieved for Fe-ZBNNRs when an in-plane transverse electric field is applied. These results might be of interest from the prospects of both fundamental science and its potential applications.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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