Magnetism in 3d transition metal doped SnO†
Abstract
Using first
principles calculations, we investigate the structural and electronic
properties of 3d transition metal doped SnO. We examine the stability of
different doping sites using formation energy calculations. The
magnetic behavior of the dopant atoms is found to be complex because of
interplay between strong structural relaxation, spin–lattice coupling,
and crystal field splitting. The interaction between dopant atoms is
analyzed as a function of their separation, showing that clustering
typically counteracts spin polarization. An exception is found for V
doping, which thus turns out to be a promising candidate for realizing a
magnetic p-type oxide.
https://sci-hub.tw/https://pubs.rsc.org/en/content/articlelanding/2016/TC/c6tc03530b#!divAbstract
No comments