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

Dai, Qingqing; Lüders, Ulrike; Frésard, Raymond; Eckern, Ulrich; Schwingenschlögl, Udo

Electronic Reconstruction in (LaVO3 ) m

/SrVO3 ( m

= 5, 6) Superlattices

Files

41819.pdf (7.79 MB)

Type

Article

Authors

Dai, Qingqing
Lüders, Ulrike
Frésard, Raymond
Eckern, Ulrich
Schwingenschlögl, Udo

KAUST Department

Computational Physics and Materials Science (CPMS)
Material Science and Engineering Program
Physical Science and Engineering (PSE) Division

Online Publication Date

2018-05-04

Print Publication Date

2018-06

Date

2018-05-04

Abstract

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.

Citation

Dai Q, Lüders U, Frésard R, Eckern U, Schwingenschlögl U (2018) Electronic Reconstruction in (LaVO3 ) m

/SrVO3 ( m

= 5, 6) Superlattices. Advanced Materials Interfaces: 1701169. Available: http://dx.doi.org/10.1002/admi.201701169.

Acknowledgements

The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST). It was also supported by the German Science Foundation (DFG) through TRR 80.