Journal
SURFACE SCIENCE
Volume 604, Issue 19-20, Pages 1603-1607Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.susc.2010.06.001
Keywords
Defect induced magnetism; Hexagonal boron nitride; FLAPW
Categories
Funding
- Korea government (MEST) [R01-2008-000-20014-0]
- Korean Government (MOEHRD) [KRF-2007-331-C00102]
- U.S. Department of Defense [W912HQ-09-C-0002]
- National Research Foundation of Korea [2007-331-C00102, R01-2008-000-20014-0, 2008-0061070] Funding Source: Korea Institute of Science & Technology Information (KISTI), National Science & Technology Information Service (NTIS)
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Using the full potential linearized augmented plane wave (FLAPW) method, we have investigated the adatom or vacancy defect induced magnetic properties of hexagonal boron nitride (h-BN) monolayer. It has been observed that the N vacancy defect has no influence on the magnetic property of h-BN, whereas the B vacancy defect caused spin polarization in the nearest three N atoms. The total magnetic moment is about 0.87 mu(B) within muffin-tin radius (0.29 mu(B) per N atom) and the spin polarized N atoms show metallic feature. In the presence of B adatom defect, we have obtained rather weak spin polarization about 0.1 mu(B). However, the sizable magnetic moment of 0.38 mu(B) appears in N adatom defect. Both B and N adatom defect systems preserve very close to semiconducting feature with a finite band gap. We have found that the DOS and the XMCD spectral shapes are strongly dependent on the defect type existing in the h-BN monolayer and this finding may help reveal the origin of magnetism in the h-BN layer if one performs surface sensitive experiment such as spin polarized scanning tunneling microscopy or XMCD measurement in the near future. (C) 2010 Elsevier B.V. All rights reserved.
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