Strain-engineered Peierls instability in layered perovskite La3Ni2O7 from first principles
Strain-engineered Peierls instability in layered perovskite La3Ni2O7 from first principles
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DOI：
10.1103/physrevmaterials.2.125001
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发表时间：
2018-12
影响因子：
3.4
通讯作者：
Yasuhide Mochizuki;H. Akamatsu;Y. Kumagai;F. Oba
中科院分区：
文献类型：
--
作者：
Yasuhide Mochizuki;H. Akamatsu;Y. Kumagai;F. Oba
利用第一性原理计算，我们预测了Ruddlesden-Popper相${\mathrm{La}}_{3}{\mathrm{Ni}}_{2}{\mathrm{O}}_{7}$，中晶格、电荷和自旋自由度的强烈耦合，从而实现了对外延应变的相控制。当体基态是金属时，适度的压缩应变触发了Peierls向绝缘态的转变，同时伴随着${mathm{NiO}}_{6}$八面体的呼吸扭曲。Peierls相变在微观上被解释为由于八面体呼吸引起的Ni$d保证数学{-}{e}_{g}$态的升降而产生的带隙打开。
Using first-principles calculations, we predict a strong coupling of lattice, charge, and spin degrees of freedom in Ruddlesden-Popper phase ${\mathrm{La}}_{3}{\mathrm{Ni}}_{2}{\mathrm{O}}_{7}$, which enables a phase control with epitaxial strain. While the bulk ground state is metallic, moderate compressive strain is found to trigger a Peierls transition to an insulating state in concurrence with a breathing distortion of ${\mathrm{NiO}}_{6}$ octahedra. The Peierls transition is microscopically interpreted as a band-gap opening arising from lifting and lowering of the Ni $d\ensuremath{-}{e}_{g}$ states due to the octahedral breathing.