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Title: Search for giant magnetic anisotropy in transition-metal dimers on defected hexagonal boron nitride sheet

Abstract

Structural and magnetic properties of many transition-metal dimers embedded in a defected hexagonal boron nitride monolayer are investigated through density functional calculations to search for systems with magnetic anisotropy energies (MAEs) larger than 30meV. In particular, Ir–Ir@Dh–BN is found to have both large MAE (~126 meV) and high structural stability against dissociation and diffusion, and it hence can serve as magnetic unit in spintronics and quantum computing devices. Finally, this giant MAE mainly results from the spin orbit coupling and the magnetization of the upper Ir atom, which is in a rather isolated environment.

Authors:
ORCiD logo [1];  [2];  [3];  [2]
  1. Fudan Univ., Shanghai (China). State Key Lab. of Surface Physics, Key Lab. of Computational Physical Sciences, and Dept. of Physics
  2. Fudan Univ., Shanghai (China). State Key Lab. of Surface Physics, Key Lab. of Computational Physical Sciences, and Dept. of Physics; Univ. of California, Irvine, CA (United States). Dept. of Physics and Astronomy
  3. Soochow Univ., Suzhou, Jiangsu (China). College of Physics, Optoelectronics and Energy
Publication Date:
Research Org.:
Univ. of California, Irvine, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); Chinese National Science Foundation
OSTI Identifier:
1471109
Alternate Identifier(s):
OSTI ID: 1254677
Grant/Contract Number:  
FG02-05ER46237; 11474056; 2015CB921400
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 144; Journal Issue: 20; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS

Citation Formats

Li, J., Wang, H., Hu, J., and Wu, R. Q. Search for giant magnetic anisotropy in transition-metal dimers on defected hexagonal boron nitride sheet. United States: N. p., 2016. Web. doi:10.1063/1.4950952.
Li, J., Wang, H., Hu, J., & Wu, R. Q. Search for giant magnetic anisotropy in transition-metal dimers on defected hexagonal boron nitride sheet. United States. doi:10.1063/1.4950952.
Li, J., Wang, H., Hu, J., and Wu, R. Q. Fri . "Search for giant magnetic anisotropy in transition-metal dimers on defected hexagonal boron nitride sheet". United States. doi:10.1063/1.4950952. https://www.osti.gov/servlets/purl/1471109.
@article{osti_1471109,
title = {Search for giant magnetic anisotropy in transition-metal dimers on defected hexagonal boron nitride sheet},
author = {Li, J. and Wang, H. and Hu, J. and Wu, R. Q.},
abstractNote = {Structural and magnetic properties of many transition-metal dimers embedded in a defected hexagonal boron nitride monolayer are investigated through density functional calculations to search for systems with magnetic anisotropy energies (MAEs) larger than 30meV. In particular, Ir–Ir@Dh–BN is found to have both large MAE (~126 meV) and high structural stability against dissociation and diffusion, and it hence can serve as magnetic unit in spintronics and quantum computing devices. Finally, this giant MAE mainly results from the spin orbit coupling and the magnetization of the upper Ir atom, which is in a rather isolated environment.},
doi = {10.1063/1.4950952},
journal = {Journal of Chemical Physics},
number = 20,
volume = 144,
place = {United States},
year = {2016},
month = {5}
}

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Works referenced in this record:

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