Hybrid density functional calculations of the surface electronic structure of GdN
Marsoner Steinkasserer, Lukas E. and Paulus, Beate and Gaston, Nicola – 2015
Rare-earth nitrides are a promising class of materials for application in spintronics, with GdN a particularly well-studied example. Here we perform band-structure calculations employing a hybrid density functional, which enables the band gap to be more accurately predicted through the inclusion of short-range exact exchange. The sensitivity of the band gap to the exchange term is demonstrated. The surface electronic structure is simulated through the use of slab models of the GdN(111) surface, which provide a consistent description of metallic surface states in the majority-spin channel.