Electronic Reconstruction in (LaVO3)(m)/SrVO3 (m=5, 6) Superlattices

Qingqing Dai (1) , Ulrike Luders (2) , Raymond Fresard (2) , Ulrich Eckern (3) , Udo Schwingenschlogl (1)

1 KAUST - King Abdullah University of Science and Technology [Saudi Arabia]
2 CRISMAT - Laboratoire de cristallographie et sciences des matériaux
3 Universität Augsburg [Augsburg]

The (LaV3+O3)(m)/SrV4+O3 (m = 5, 6) superlattices are investigated by first principles calculations. While bulk LaVO3 is a C-type antiferromagnetic semiconductor and bulk SrVO3 is a paramagnetic metal, semiconducting A-type antiferromagnetic states for both superlattices are found due to epitaxial strain. At the interfaces, however, the V spins couple antiferromagnetically for m = 5 and ferromagnetically for m = 6 (m-dependence of the magnetization). Electronic reconstruction in form of charge ordering is predicted to occur with V3+ and V4+ states arranged in a checkerboard pattern on both sides of the SrO layer. As compared to bulk LaVO3, the presence of V4+ ions introduces in-gap states that strongly reduce the bandgap and influence the orbital occupation and ordering.

Mots clés: LaVO3; SrVO3; Superlattice; Transition metal oxide

Domaines: Matériaux

Qingqing Dai, Ulrike Luders, Raymond Fresard, Ulrich Eckern, Udo Schwingenschlogl. Electronic Reconstruction in (LaVO3)(m)/SrVO3 (m=5, 6) Superlattices. Advanced Materials Interfaces, 2018, 5 (12), pp.1701169. ⟨10.1002/admi.201701169⟩. ⟨hal-02174403⟩