Berlin 2015 – wissenschaftliches Programm
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TT: Fachverband Tiefe Temperaturen
TT 75: Multiferroics II (jointly with DF, DS, KR, MA)
TT 75.12: Vortrag
Mittwoch, 18. März 2015, 18:20–18:35, EB 107
First principles calculations on the effect of inner cationic site disorder, single and multiple cation and anion doping on the magnetic properties of GaFeO3 — •Jacqueline Atanelov, Wernfried Mayr-Schmölzer, and Peter Mohn — Institute of Applied Physics - Computational Materials Science, Vienna University of Technology, Austria
GaFeO3 is a promising multiferroic suitable for a wide range of applications in electronic devices. Motivated by that we investigate the influence of single and multiple cation and anion doping on the electronic and magnetic properties of gallium ferrite. Further we consider the well known fact of innner cation site disorder in GaFeO3. In terms of cation doping we replace Ga atoms by Fe atoms and vice versa so that in total a concentration range of 0.9≤ x ≤ 2.0 in Ga2−xFexO3 is investigated. In addtion to that we substitute oxygen by B, C, N and S atoms. GFO is also known to show magnetic anisotropy for different cristallographic directions and sublattices. Beside changes in the total net magnetic moment induced by cation and anion doping, the magnetic anisotropy energy (MAE) can be affected as well. Doping therefore can lead to an enhancement or reduction of the MAE. First principles density functional theory (DFT) calculations performed by the Vienna ab Initio Simulation Package (VASP) are used to predict and analyze the ground state electronic structure of the investigated systems.