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Title: Magnetically Ordered Transition-Metal-Intercalated WSe 2

Abstract

Introducing magnetic behavior in nonmagnetic transition metal dichalcogenides is essential to broaden their applications in spintronic and nanomagnetic devices. In this article, we investigate the electronic and magnetic properties of transition-metal-intercalated tungsten diselenide (WSe 2) using density functional theory. We find that intercalation compounds with composition of T 1/4WSe 2 (T is an ironseries transition-metal atom) exhibit substantial magnetic moments and pronounced ferromagnetic order for late transition metals. The densities of states of the T atoms and the magnetic moments on the W sites indicate that the moments of the intercalated atoms become more localized with increasing atomic number. A large perpendicular magnetocrystalline anisotropy of about 9 meV per supercell has been found for Fe 1/4WSe 2. Furthermore, using mean field theory, we estimated high Curie temperatures of 660, 475, and 379 K for Cr, Mn, and Fe, respectively. The predicted magnetic properties suggest that WSe 2 may have applications in spin electronics and nanomagnetic devices.

Authors:
ORCiD logo [1];  [2];  [1]
  1. Boise State Univ., ID (United States)
  2. Univ. of Nebraska, Lincoln, NE (United States)
Publication Date:
Research Org.:
Boise State Univ., ID (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1408938
Alternate Identifier(s):
OSTI ID: 1529568
Grant/Contract Number:  
FG02-04ER46152
Resource Type:
Published Article
Journal Name:
ACS Omega
Additional Journal Information:
Journal Volume: 2; Journal Issue: 11; Journal ID: ISSN 2470-1343
Publisher:
American Chemical Society (ACS)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Kumar, Pankaj, Skomski, Ralph, and Pushpa, Raghani. Magnetically Ordered Transition-Metal-Intercalated WSe2. United States: N. p., 2017. Web. doi:10.1021/acsomega.7b01164.
Kumar, Pankaj, Skomski, Ralph, & Pushpa, Raghani. Magnetically Ordered Transition-Metal-Intercalated WSe2. United States. doi:10.1021/acsomega.7b01164.
Kumar, Pankaj, Skomski, Ralph, and Pushpa, Raghani. Wed . "Magnetically Ordered Transition-Metal-Intercalated WSe2". United States. doi:10.1021/acsomega.7b01164.
@article{osti_1408938,
title = {Magnetically Ordered Transition-Metal-Intercalated WSe2},
author = {Kumar, Pankaj and Skomski, Ralph and Pushpa, Raghani},
abstractNote = {Introducing magnetic behavior in nonmagnetic transition metal dichalcogenides is essential to broaden their applications in spintronic and nanomagnetic devices. In this article, we investigate the electronic and magnetic properties of transition-metal-intercalated tungsten diselenide (WSe2) using density functional theory. We find that intercalation compounds with composition of T1/4WSe2 (T is an ironseries transition-metal atom) exhibit substantial magnetic moments and pronounced ferromagnetic order for late transition metals. The densities of states of the T atoms and the magnetic moments on the W sites indicate that the moments of the intercalated atoms become more localized with increasing atomic number. A large perpendicular magnetocrystalline anisotropy of about 9 meV per supercell has been found for Fe1/4WSe2. Furthermore, using mean field theory, we estimated high Curie temperatures of 660, 475, and 379 K for Cr, Mn, and Fe, respectively. The predicted magnetic properties suggest that WSe2 may have applications in spin electronics and nanomagnetic devices.},
doi = {10.1021/acsomega.7b01164},
journal = {ACS Omega},
number = 11,
volume = 2,
place = {United States},
year = {2017},
month = {11}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1021/acsomega.7b01164

Citation Metrics:
Cited by: 2 works
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