Core-hole Calculations of Hematite
Israel Perez*1 , Alberto Herrera2
Descarga: 1page_IsraelPerez.pdf
22/09/2020
In this work we present the results of ab-initio calculations realized for Fe2O3. The aim of
this work is to study the (total and partial) density of states of Fe2O3 with a core hole. This
system is a strongly correlated material and exhibits antiferromagnetism [1-3]. For strongly
correlated systems spin-polarized plus LDA+U calculations are required to accurately
reproduce observations [4]. The methodology followed in this work is, first, to carry out
spin-polarized plus LDA+U calculations without core hole. This will serve as a basis for
core-hole calculations. Later we do the core-hole calculations for cores from the 1s, 2p and
3s levels and compare with results without core hole. The calculations were performed
using the full-potential Linearized Augmented Plane Wave (FP-LAPW) method as
implemented in Wien2k code.