Antiferromagnetic monolayer MnC2 with density functional theory prediction

Bingwen Zhang; Qinfang Zhang; Yujie Bai

doi:10.1088/1361-648X/aab6c4

Antiferromagnetic monolayer MnC₂ with density functional theory prediction

J Phys Condens Matter. 2018 May 2;30(17):175301. doi: 10.1088/1361-648X/aab6c4. Epub 2018 Mar 15.

Authors

Bingwen Zhang¹, Qinfang Zhang, Yujie Bai

Affiliation

¹ National Laboratory of Solid State Microstructures, Collaborative Innovation Center of Advanced Microstructures, and Department of Physics, Nanjing University, Nanjing 210093, People's Republic of China. Key Laboratory for Advanced Technology in Environmental Protection of Jiangsu Province, Yancheng Institute of Technology, Yancheng 224051, People's Republic of China.

PMID: 29542444
DOI: 10.1088/1361-648X/aab6c4

Abstract

A new monolayer MnC₂ was predicted as a stable 2D material associated with the result of phonon and AIMD calculations. The in-plane young's modulus is 73.6 N m^-1, which is about [Formula: see text] of graphene. The monolayer MnC₂ is antiferromagnetic with a Néel temperature around 280 K and from the Dirac point of the electronic band we got the fermi velocity of [Formula: see text] m s^-1 showing excellent electronic transport property. The MnC₂ sheet also possesses a promising application as an anode material in lithium ion battery.