Multiferroicity in vanadium-doped La2Ti2O7: insights from first principles

We explore an unconventional route in the search for multiferroicity investigating the magnetic doping of La2Ti2O7 (LTO), a ferroelectric layered perovskite, by density functional calculations. We find that substitution of Ti (in the 3d0 configuration) by V (3d1) 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 t2g with dxy and dxz 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

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Titolo: Multiferroicity in vanadium-doped La2Ti2O7: insights from first principles
Autori: 
FILIPPETTI, ALESSIO
FIORENTINI, VINCENZO
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Data di pubblicazione: 2013
Rivista: 
THE EUROPEAN PHYSICAL JOURNAL. B, CONDENSED MATTER PHYSICS  
Abstract: We explore an unconventional route in the search for multiferroicity investigating the magnetic doping of La2Ti2O7 (LTO), a ferroelectric layered perovskite, by density functional calculations. We find that substitution of Ti (in the 3d0 configuration) by V (3d1) 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 t2g with dxy and dxz 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
Handle: http://hdl.handle.net/11584/52384
Tipologia:1.1 Articolo in rivista

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