Magnetically Ordered Transition-Metal-Intercalated WSe₂

Authors

Pankaj Kumar, Boise State University
Ralph Skomski, University of Nebraska-LincolnFollow
Raghani Pushpa, Boise State University

Date of this Version

2017

Citation

ACS Omega 2017, 2, 7985-7990.

Comments

This is an open access article published under an ACS AuthorChoice License.

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 (WSe₂) using density functional theory. We find that intercalation compounds with composition of T_1/4WSe₂ (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 Fe_1/4WSe₂. 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.