Dynamical mean-field study of Vanadium diselenide monolayer ferromagnetism

• Published in: 2d materials Vol. 7; no. 3; pp. 35023 - 35029
• Main Authors: Kim, Taek Jung, Ryee, Siheon, Han, Myung Joon, Choi, Sangkook
• Format: Journal Article
• Language: English
• Published: IOP Publishing 01.07.2020
• Subjects: 2D magnetism; 2D van der Waals material; density functional theory; dynamical mean-field theory
• ISSN: 2053-1583; 2053-1583
• DOI: 10.1088/2053-1583/ab8b48

To understand the magnetism of VSe2, whose monolayer form has recently been reported to be a room temperature ferromagnet, here, the combined method of conventional density functional theory with dynamical mean-field theory has been adopted. This higher-level computation method enables us to resolve many of existing controversies and contradictions in between theory and experiment. First of all, this new approach is shown to give the correct magnetic properties of both bulk and two-dimensional limit of VSe2 which demonstrates its superiority to the conventional methods. The results demonstrate that monolayer VSe2 without charge density waves is a ferromagnet with ordering temperature of 250 K. From the direct simulation of temperature-dependent magnetic susceptibility and ordered moment, it is shown that its ferromagnetism is clearly two-dimensional in nature. Further, it is shown that this ferromagnetic order is vulnerable to extra charge dopings which provides the important insight to elucidate recent experimental controversies.