Epitaxially strained ultrathin LaNiO3/LaAlO3 and LaNiO3/SrTiO3 superlattices: A density functional theory + U study

• Published in: Current applied physics 2023, 50(0), , pp.53-60
• Main Authors: Kim, Heung-Sik, Park, Sang Hyeon, Han, Myung Joon
• Format: Article
• Language: English
• Subjects: Density functional theory; DFT+U; Epitaxial strain; Nickelate superlattice; 물리학
• ISSN: 1567-1739; 1878-1675
• DOI: 10.1016/j.cap.2023.03.012

By employing first-principles electronic structure calculations we investigate nickelate superlattices [LaNiO3]1/[LaAlO3]1 and [LaNiO3]1/[SrTiO3]1 with (001) orientation under epitaxial tensile strain. Within density functional theory augmented by mean-field treatment of on-site electronic correlations, the ground states show remarkable dependence on the correlation strength and the strain. In the weakly and intermediately correlated regimes with small epitaxial strain, the charge-disproportionated insulating states with antiferromagneitc order is favored over the other orbital and spin ordered phases. On the other hand, in the strongly correlated regime or under the large tensile strain, ferromagnetic spin states with Jahn-Teller orbital order become most stable. The effect from polar interfaces in LaNiO3]1/[SrTiO3]1 is found to be noticeable in our single-layered geometry. Detailed discussion is presented in comparison with previous experimental and theoretical studies. •New charge- and spin-ordered states found in [001] nickelate superlattices via density functional theory calculations.•Change and spin orders with larger periodicity can be possible with electron correlations.•Strain effects can be crucial in controlling spin, charge, and orbital order in nickelate superlattices.