Academic Publications

Core-hole Calculations of Hematite
Israel Perez*1 , Alberto Herrera2

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.