Strain Control of Electronic Phase in Rare Earth Nickelates

TL;DR

This study investigates how tensile and compressive substrate strains influence the electronic phases of LuNiO₃, revealing strain-induced transitions between insulating and metallic states with distinct Jahn-Teller distortions.

Contribution

It provides a detailed theoretical analysis of strain effects on rare earth nickelates using density functional plus U methods and Landau energy modeling, highlighting the transition mechanisms.

Findings

Approximately 4% strain induces a first-order insulator-metal transition.

Compressive strain leads to uniform Jahn-Teller order perpendicular to the substrate.

Tensile strain results in a staggered Jahn-Teller order with a checkerboard pattern.

Abstract

We use density functional plus $U$ methods to study the effects of a tensile or compressive substrate strain on the charge-ordered insulating phase of LuNiO$_3$. The numerical results are analyzed in terms of a Landau energy function, with octahedral rotational distortions of the perovskite structure included as a perturbation. Approximately 4% tensile or compressive strain leads to a first-order transition from an insulating structure with large amplitude breathing mode distortions of the NiO$_6$ octahedra to a metallic state in which breathing mode distortions are absent but Jahn-Teller distortions in which two Ni-O bonds become long and the other four become short are present. Compressive strain produces uniform Jahn-Teller order with the long axis aligned perpendicular to the substrate plane while tensile strain produces a staggered Jahn-Teller order in which the long bond lies in the plane and alternates between two nearly orthogonal in-plane directions forming a checkerboard pattern. In the absence of the breathing mode distortions and octahedral rotations, the tensile strain-induced transition to the staggered Jahn-Teller state would be of second order.