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Title: Magnetism in phosphorene : interplay between vacancy and strain
Authors: Chintalapati, Sandhya
Shen, Lei
Xiong, Qihua
Feng, Yuan Ping
Issue Date: 2015
Source: Chintalapati, S., Shen, L., Xiong, Q., & Feng, Y. P. (2015). Magnetism in phosphorene : interplay between vacancy and strain. Applied Physics Letters, 107(7), 072401-.
Series/Report no.: Applied Physics Letters
Abstract: First-principles calculations based on the density functional theory were carried out to investigate the magnetic property of phosphorene. It is found that vacancy or external strain alone does not result in magnetism in phosphorene. However, an interplay between vacancy and external strain can lead to magnetism. When either a biaxial strain or a uniaxial strain along the zigzag direction of phosphorene containing P vacancies reaches 4%, the system favors a spin-polarized state with a magnetic moment of ~1μB per vacancy site. This is due to spin-polarized p states of under-coordinated P atoms next to the vacancy, which are bonded in the absence of the external strain or when phosphorene is subjected to a low strain.
DOI: 10.1063/1.4928754
Rights: © 2015 AIP Publishing LLC. This paper was published in Applied Physics Letters and is made available as an electronic reprint (preprint) with permission of AIP Publishing LLC. The published version is available at: []. One print or electronic copy may be made for personal use only. Systematic or multiple reproduction, distribution to multiple locations via electronic or other means, duplication of any material in this paper for a fee or for commercial purposes, or modification of the content of the paper is prohibited and is subject to penalties under law.
Fulltext Permission: open
Fulltext Availability: With Fulltext
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