Open AccessMagnetic properties and critical behavior of magnetically intercalated WSe2: a theoretical study
Author(s) -
Peter D. Reyntjens,
Sabyasachi Tiwari,
Maarten L. Van de Put,
Bart Sorée,
William G. Vandenberghe
Publication year - 2020
Publication title -
2d materials
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 2.702
H-Index - 72
ISSN - 2053-1583
DOI - 10.1088/2053-1583/abd1cc
Subject(s) - antiferromagnetism , ferromagnetism , condensed matter physics , curie temperature , ground state , materials science , density functional theory , magnetic semiconductor , doping , dopant , transition metal , exchange interaction , chemistry , physics , computational chemistry , atomic physics , biochemistry , catalysis
Transition metal dichalcogenides, intercalated with transition metals, are studied for their potential applications as dilute magnetic semiconductors. We investigate the magnetic properties of WSe 2 doped with third-row transition metals (Co, Cr, Fe, Mn, Ti and V). Using density functional theory in combination with Monte Carlo simulations, we obtain an estimate of the Curie or Néel temperature. We find that the magnetic ordering is highly dependent on the dopant type. While Ti and Cr-doped WSe 2 have a ferromagnetic ground state, V, Mn, Fe and Co-doped WSe 2 are antiferromagnetic in their ground state. For Fe doped WSe 2 , we find a high Curie-temperature of 327 K. In the case of V-doped WSe 2 , we find that there are two distinct magnetic phase transitions, originating from a frustrated in-plane antiferromagnetic exchange interaction and a ferromagnetic out-of-plane interaction. We calculate the formation energy and reveal that, in contrast to earlier reports, the formation energy is positive for the intercalated systems studied here. We also show that in the presence of W-vacancies, it becomes favorable for Ti, Fe, and Co to intercalate in WSe 2 .