Multiferroicity in vanadium-doped La 2 Ti 2 O 7: insights from first principles

Marco Scarrozza (), Alessio Filippetti and Vincenzo Fiorentini

The European Physical Journal B: Condensed Matter and Complex Systems, 2013, vol. 86, issue 4, 1-8

Abstract: We explore an unconventional route in the search for multiferroicity investigating the magnetic doping of La 2 Ti 2 O 7 (LTO), a ferroelectric layered perovskite, by density functional calculations. We find that substitution of Ti (in the 3d 0 configuration) by V (3d 1 ) produces: (i) robust ferromagnetic (FM) order, achieving multiferroicity; (ii) structural and magnetic anisotropy, as the dopants cluster in magnetic chains. Moreover, the FM V-chains possess antiferro orbital ordering. We show that the origin of the strong FM coupling lies in the fruitful host-dopant combination: the layered structure of the host prewires the orbitals t 2g with d xy and d xz lower in energy, the V dopants provide the full occupancy of the bonding levels. We further address the stability of chains vs. temperature and the role of oxygen vacancies in undoped as well as Sc-doped and V-doped LTO. Copyright EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg 2013

Date: 2013
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DOI: 10.1140/epjb/e2013-30672-8

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