Dresden 2014 – scientific programme
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HL: Fachverband Halbleiterphysik
HL 107: Poster: Emerging oxide semiconductors / Oxides other than ZnO and its relatives
HL 107.5: Poster
Thursday, April 3, 2014, 17:00–20:00, P1
First principles investigation of influence of point defects on the magnetic properties of zinc ferrite — •Waheed A. Adeagbo1, Sanjeev K. Nayak1, Martin Hoffmann1,2, Arthur Ernst2,3, and Wolfram Hergert1 — 1Institute of Physics, Martin Luther University Halle-Wittenberg, Halle, Germany — 2Max Planck Institute of Microstructure Physics, Halle, Germany — 3Wilhelm-Ostwald-Institut für Physikalishe und Theoretishe Chemie, Universität Leipzig, Leipzig, Germany
We investigate the role of point defects (vacancies and impurities) in inducing local ferromagnetic order in ZnFe2O4, which is otherwise an antiferromagnetic system. Our studies are performed by the first-principles density functional theory using the VASP package
with GGA and GGA+U. Lattice defects such
as anion (VO) and cation (VFe,
VZn) vacancies and vacancy complexes
(VFe−O, VZn−O), substitution of Mg at the tetrahedral Zn site and the interstitial Fe at the empty tetrahedral site are some of the defects under our consideration. In a recent experimental work, by characterization of nanoparticles and thin films of ZnFe2O4 samples from XMCD measurements [1], it is deduced that VO is responsible for enhancement of local ferromagnetic ordering. In a similar
line, the influence of other defects on the magnetic properties of both normal and inverse spinel are of interest. The stability of the defects at different
experimental growth conditions are estimated by analysis of the defect formation energies at various chemical potentials of the constituting elements in our
calculations.
[1] C. E. Rodríguez Torres et al., Phys. Rev. Lett. (2013) (submitted).