论文标题

杂交驱动扭曲和稀土镍的多效性

Hybridization driving distortions and multiferroicity in rare-earth nickelates

论文作者

Binci, Luca, Kotiuga, Michele, Timrov, Iurii, Marzari, Nicola

论文摘要

几十年来,由于它们所表现出的多种物理现象,过渡金属氧化物引起了极大的兴趣。在这类材料中,稀有地球镍$ r $ nio $ _3 $,在晶格,电子和磁性自由度之间的复杂耦合中脱颖而出。在这里,我们介绍了对$ r $ nio $ $ _3 $系列的两个成员的低温阶段的第一原理研究,其中$ r = $ pr,y。我们采用密度实用的理论,具有Hubbard校正,不仅是针对Ni-$ 3D $ Electres($ u $)之间的现场本地化互动,而且还用于跨度效应,又是hybrig sater sybrition shybrigy hybrigy-met效应。 ($ V $)。所有\ textit {u}和\ textit {v}参数都是使用密度官能扰动理论从第一原理计算得出的,从而产生了完全\ emph {ab initio}方法。我们的模拟表明,包括位点间相互作用参数$ v $同时捕获低温状态的实验表征良好的特征是必要的:绝缘性特征,防铁磁性和键键占。相反,对于某些磁性有序,仅用现场相互作用参数$ u $即可完全抑制在低温相中发生的呼吸失真,并产生带有消失的带隙的错误电子状态。另外 - 仅当考虑到\ textit {u}和\ textit {v}时,我们都会预测具有磁化依赖性电化极化的极相,这支持了最新的实验观察结果,这些观察结果表明这些材料可能会出现II型多毛素性。

For decades transition-metal oxides have generated a huge interest due to the multitude of physical phenomena they exhibit. In this class of materials, the rare-earth nickelates, $R$NiO$_3$, stand out for their rich phase diagram stemming from complex couplings between the lattice, electronic and magnetic degrees of freedom. Here, we present a first-principles study of the low-temperature phase for two members of the $R$NiO$_3$ series, with $R=$ Pr, Y. We employ density-functional theory with Hubbard corrections accounting not only for the on-site localizing interactions among the Ni--$3d$ electrons ($U$), but also the inter-site hybridization effects between the transition-metals and the ligands ($V$). All the \textit{U} and \textit{V} parameters are calculated from first-principles using density-functional perturbation theory, resulting in a fully \emph{ab initio} methodology. Our simulations show that the inclusion of the inter-site interaction parameters $V$ is necessary to simultaneously capture the features well-established by experimental characterizations of the low-temperature state: insulating character, antiferromagnetism and bond disproportionation. On the contrary, for some magnetic orderings the inclusion of on-site interaction parameters $U$ alone completely suppresses the breathing distortion occurring in the low-temperature phase and produces an erroneous electronic state with a vanishing band gap. In addition -- only when both the \textit{U} and \textit{V} are considered -- we predict a polar phase with a magnetization-dependent electric polarization, supporting very recent experimental observations that suggest a possible occurrence of type-II multiferroicity for these materials.

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