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Strain control of electronic phase in rare-earth nickelates

机译：稀土镍酸盐中电子相的应变控制

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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. Less than 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-0 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.
机译：我们使用密度泛函加U方法研究了拉伸或压缩衬底应变对LuNiO_3的电荷有序绝缘相的影响。根据Landau能量函数对数值结果进行了分析，其中钙钛矿结构的八面体旋转畸变被视为扰动。小于4％的拉伸或压缩应变会导致从具有NiO_6八面体大振幅呼吸模式畸变的绝缘结构到不存在呼吸模式畸变但出现Jahn-Teller畸变的金属态的一级转变存在两个Ni-0键变长，而另外四个则变短。压缩应变产生均匀的Jahn-Teller阶，长轴垂直于基板平面，而拉伸应变产生交错的Jahn-Teller阶，其中长键位于平面中，并在两个几乎正交的平面内方向之间交替，从而形成棋盘图案。在没有呼吸模式变形和八面体旋转的情况下，拉伸应变引起的向交错的Jahn-Teller状态的转变将是二阶的。

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