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Title: Spatial dependence of the super-exchange interactions for transition-metal trimers in graphene

This study examines the magnetic interactions between spatially variable manganese and chromium trimers substituted into a graphene superlattice. Using density functional theory, we calculate the electronic band structure and magnetic populations for the determination of the electronic and magnetic properties of the system. To explore the super-exchange coupling between the transition-metal atoms, we establish the magnetic ground states through a comparison of multiple magnetic and spatial configurations. Through an analysis of the electronic and magnetic properties, we conclude that the presence of transition-metal atoms can induce a distinct magnetic moment in the surrounding carbon atoms as well as produce a Ruderman-Kittel-Kasuya-Yosida-like super-exchange coupling. It is hoped that these simulations can lead to the realization of spintronic applications in graphene through electronic control of the magnetic clusters.
Authors:
 [1] ;  [1] ; ORCiD logo [2] ; ORCiD logo [3] ;  [1] ; ORCiD logo [4]
  1. James Madison Univ., Harrisonburg, VA (United States). Dept. of Physics and Astronomy
  2. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
  3. Nordic Inst. for Theoretical Physics (NORDITA), Stockholm (Sweden)
  4. Univ. of North Florida, Jacksonville, FL (United States). Dept. of Physics
Publication Date:
Report Number(s):
LA-UR-16-26836
Journal ID: ISSN 0021-8979
Grant/Contract Number:
89233218CNA000001; AC52-06NA25396
Type:
Accepted Manuscript
Journal Name:
Journal of Applied Physics
Additional Journal Information:
Journal Volume: 123; Journal Issue: 1; Journal ID: ISSN 0021-8979
Publisher:
American Institute of Physics (AIP)
Research Org:
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE
OSTI Identifier:
1504645
Alternate Identifier(s):
OSTI ID: 1415511

Crook, Charles B., Houchines, Gregory, Zhu, Jianxin, Balatsky, A. V., Constantin, Costel, and Haraldsen, Jason T.. Spatial dependence of the super-exchange interactions for transition-metal trimers in graphene. United States: N. p., Web. doi:10.1063/1.5007274.
Crook, Charles B., Houchines, Gregory, Zhu, Jianxin, Balatsky, A. V., Constantin, Costel, & Haraldsen, Jason T.. Spatial dependence of the super-exchange interactions for transition-metal trimers in graphene. United States. doi:10.1063/1.5007274.
Crook, Charles B., Houchines, Gregory, Zhu, Jianxin, Balatsky, A. V., Constantin, Costel, and Haraldsen, Jason T.. 2018. "Spatial dependence of the super-exchange interactions for transition-metal trimers in graphene". United States. doi:10.1063/1.5007274. https://www.osti.gov/servlets/purl/1504645.
@article{osti_1504645,
title = {Spatial dependence of the super-exchange interactions for transition-metal trimers in graphene},
author = {Crook, Charles B. and Houchines, Gregory and Zhu, Jianxin and Balatsky, A. V. and Constantin, Costel and Haraldsen, Jason T.},
abstractNote = {This study examines the magnetic interactions between spatially variable manganese and chromium trimers substituted into a graphene superlattice. Using density functional theory, we calculate the electronic band structure and magnetic populations for the determination of the electronic and magnetic properties of the system. To explore the super-exchange coupling between the transition-metal atoms, we establish the magnetic ground states through a comparison of multiple magnetic and spatial configurations. Through an analysis of the electronic and magnetic properties, we conclude that the presence of transition-metal atoms can induce a distinct magnetic moment in the surrounding carbon atoms as well as produce a Ruderman-Kittel-Kasuya-Yosida-like super-exchange coupling. It is hoped that these simulations can lead to the realization of spintronic applications in graphene through electronic control of the magnetic clusters.},
doi = {10.1063/1.5007274},
journal = {Journal of Applied Physics},
number = 1,
volume = 123,
place = {United States},
year = {2018},
month = {1}
}

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