Volume 17, Number 3 ((Iranian Journal of Physics Research,summer 2017)                   IJPR 2017, 17(3): 397-409 | Back to browse issues page

DOI: 10.18869/acadpub.ijpr.17.3.397

XML Persian Abstract Print

Download citation:
BibTeX | RIS | EndNote | Medlars | ProCite | Reference Manager | RefWorks
Send citation to:

Afshar M, Doosti H. Magnetic properties of single 3d-transition metals added on 2D hexagonal Boron Nitride. IJPR. 2017; 17 (3) :397-409
URL: http://ijpr.iut.ac.ir/article-1-2114-en.html

assistant professor Ministry of science, Research and technology , afshar.arjmand@gmail.com
Abstract:   (452 Views)

In the frame work of relativistic density functional theory, using full potential local orbital band structure scheme (FPLO), the magnetic properties of single 3d transition metals (3d-TM) adsorbed on 2D hexagonal boron nitride (2D h-BN) are investigated. Binding energies between 3d-TM adatoms and 2D h-BN in three different compositions, local spin magnetic moments of 3d-TM and total spin magnetic moments per supercell, orbital magnetic moments and spin orbit coupling energies are calculated. In this study, three different magnetic relativistic methods the so-called scalar relativistic (SR), full relativistic (FR) and full relativistic plus an orbital polarization correction (OPC) are used. Results of nonmagnetic binding energies in the nonmagnetic SR method indicate that with the exception of Sc other 3d-TM adatoms can bind to BN surface. While, the results of magnetic binding energies in the spin-polarized SR approach show that Sc, Cr and Mn cannot bind on the surface of 2D h-BN. In addition, there is shown that the behavior of spin magnetic moments of 3d-TM adatoms are depended on their geometric positions due to their different crystal fields. Moreover, it is shown that Co in the top of  N atoms and  Fe adatoms in the top of  B atoms  with 1.23 (1.92) and 0.89 (1.72 )   have a large orbital magnetic moments in the FR(OPC) approaches due to their massive spin-orbit coupling effects, respectively. These so large values of orbital magnetic moments are promising the existence of large magnetic anisotropy energies.

Full-Text [PDF 57 kb]   (64 Downloads)    
Type of Study: Research | Subject: Condensed Matter Physics

Add your comments about this article : Your username or email:
Write the security code in the box

Send email to the article author

© 2015 All Rights Reserved | Iranian Journal of Physics Research

Designed & Developed by : Yektaweb