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Magnetic evolution and anomalous Wilson transition in diagonal phosphorene nanoribbons driven by strain

Title
Magnetic evolution and anomalous Wilson transition in diagonal phosphorene nanoribbons driven by strain
Author
조준형
Keywords
phosphorene; black phosphorus nanostructures; magnetism; Wilson transition; strain effect
Issue Date
2015-07
Publisher
IOP PUBLISHING LTD
Citation
NANOTECHNOLOGY, v. 26, NO 29, Page. 295402-295407
Abstract
Inducing magnetism in phosphorene nanoribbons (PNRs) is critical for practical applications. However, edge reconstruction and Peierls distortion prevent PNRs from becoming highly magnetized. Using first-principles calculations, we find that relaxed oxygen-saturated diagonal-PNRs (O-d-PNRs) realize stable spin-polarized antiferromagnetic (AFM) coupling, and the magnetism is entirely localized at the saturated edges. The AFM state is quite stable under expansive and limited compressive strain. More importantly, not only does the irreversible Wilson transition occur when applying strain, but the nonmagnetic (NM) metal phase (a new ground state) becomes more stable than the AFM state when the compressive strain exceeds -4%. The related stability and transition mechanism are demonstrated by dual tuning of the geometric and electronic structures, which manifests as a geometric deviation from a honeycomb to an orthorhombic-like structure and formation of P-p(y) bonding (P-p(z) nonbonding) from P-p(z) nonbonding (P-p(y) antibonding) because of the increase of the proportion of the P-p(y) (P-p(z)) orbital.
URI
http://iopscience.iop.org/article/10.1088/0957-4484/26/29/295402/metahttp://hdl.handle.net/20.500.11754/26451
ISSN
0957-4484; 1361-6528
DOI
10.1088/0957-4484/26/29/295402
Appears in Collections:
COLLEGE OF NATURAL SCIENCES[S](자연과학대학) > PHYSICS(물리학과) > Articles
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