Journal
PHYSICAL REVIEW B
Volume 86, Issue 19, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.86.195409
Keywords
-
Funding
- University of Pretoria (UP) [E2020(5)]
- National Institute for Theoretical Physics
Ask authors/readers for more resources
We perform first-principles molecular dynamics simulations to investigate the magnetoelectronic response of substitutionally doped boronitrene to thermal excitation. We show that the local geometry, size, and edge termination of the substitutional complexes of boron, carbon, or nitrogen determine the thermodynamic stability of the monolayer. We find that hexagonal boron or triangular carbon clusters induce finite magnetic moments with 100% spin-polarized Fermi-level electrons in boronitrene. In such carbon substitutions, the spontaneous magnetic moment increases with the size of the embedded carbon cluster, and results in half-metallic ferrimagnetism above 750 K with a corresponding Curie point of 1250 K, above which the magnetization density vanishes. We predict an ultrahigh temperature half-metallic ferromagnetic phase in impurity-free boronitrene, when any three nearest-neighbor nitrogen atoms are substituted with boron, with unquenched magnetic moment up to its melting point.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available