The first-principles study on the magnetic and electronic properties of Janus Cr-based MXene
Qian Sun,
Wanzhen Zong,
Zongxian Yang
et al.
Abstract:Using the first-principles calculations, the geometric, magnetic and electronic properties of two-dimensional Janus MXenes Cr2CAB (A/B = F, O, OH) were investigated. The results show that Cr2COF, Cr2CO(OH) and Cr2CF(OH) all exhibit A-type antiferromagnetic. The Janus MXene Cr2CO(OH) and Cr2COF are half-metals with the atomic orbital of Cr-d and O-p states contributing to the metal states at the Fermi level in spin up channel. However, Cr2CF(OH) is a semiconductor. Bader charge and geometric structure analyses … Show more
Set email alert for when this publication receives citations?
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.