Electronic structure and magnetism in BeO nanotubes induced by boron, carbon and nitrogen impurities

TL;DR

This study uses ab initio calculations to show that non-magnetic BeO nanotubes become magnetic semiconductors when doped with boron, carbon, or nitrogen impurities replacing oxygen atoms, due to spin splitting of impurity states.

Contribution

It reveals how specific non-magnetic impurities induce magnetism in BeO nanotubes, a novel insight into impurity-induced magnetism in insulating nanotubes.

Findings

Impurities replacing oxygen induce magnetism with moments 0.65-1.60.

Dopants replacing beryllium or oxygen vacancies do not induce magnetism.

Doped BeO nanotubes become magnetic semiconductors due to spin splitting.

Abstract

We have performed ab initio calculations to systematically investigate electronic properties and magnetism of insulating non-magnetic beryllium monoxide nanotubes induced by non-magnetic sp impurities: boron, carbon and nitrogen. We found that in the presence of these sp impurities, which replace oxygen atoms, the non-magnetic BeO NTs transform into magnetic semiconductors, which acquire magnetization caused by spin splitting of (B,C,N) 2p states located in the forbidden gap of a BeO tube. The magnetic moments of the impurities vary from 0.65 to 1.60. On the contrary, when (B,C,N) dopants substitute for Be atoms or in the presence of an oxygen vacancy, the nonmagnetic state of the BeO tubes is retained.