Research Papers in Physics and Astronomy


Date of this Version



ACS Omega 2017, 2, 7985-7990.


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


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.