Ab initio prediction of a two-dimensional variant of the iridate IrO_2

Smolyanyuk Andriy; Aichhorn Markus; Mazin I. I.; Boeri Lilia

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Ab initio prediction of a two-dimensional variant of the iridate IrO_2

机译：AB Initio预测IRO_2的二维变体

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We propose an insulating two-dimensional phase of IrO2 , predicted by ab initio evolutionary algorithms. The predicted phase is a van der Waals crystal, in which Ir forms a triangular lattice, and is energetically competitive with the metastable spinel phase, observed experimentally. Electronic structure calculations show that the magnetic properties of this phase are highly nontrivial, with an almost perfect degeneracy of 120 degrees Neel and Y-stripe orders, and unusually soft magnetic moments. The resulting behavior, which we term easy plane anisotropy, is entirely different from what is realized in previously explored Kitaev honeycomb lattices. Our results thus suggest that IrO2 may be an ideal candidate to realize highly unusual magnetic properties.

机译：我们提出了IRO2的绝缘二维阶段，由AB Initio进化算法预测。预测阶段是Van der WaaS晶体，其中IR形成三角形格子，并且在实验中观察到的亚稳态尖晶石相中能量竞争力。电子结构计算表明，该阶段的磁性是高度的，具有120度的Neel和Y型条纹命令几乎完美的退化，并且异常软磁矩。我们术语方便平面各向异性的产生行为与先前探索的Kitaev Honeycomb格子的实现完全不同。因此，我们的结果表明IRO2可以是实现高度不寻常的磁性的理想候选者。

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《Physical review》 |2019年第23期|235114.1-235114.6|共6页
作者
Smolyanyuk Andriy; Aichhorn Markus; Mazin I. I.; Boeri Lilia;
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Graz Univ Technol NAWI Graz Inst Theoret & Computat Phys A-8010 Graz Austria;

Graz Univ Technol NAWI Graz Inst Theoret & Computat Phys A-8010 Graz Austria;

Naval Res Lab Code 6393 Washington DC 20375 USA;

Sapienza Univ Roma Dept Phys I-00185 Rome Italy|CNR ISC I-00185 Rome Italy;

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7. Ab initio prediction of a two-dimensional variant of the iridate IrO2 [O] . Andriy Smolyanyuk, Markus Aichhorn, I. I. Mazin, 2019

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Ab initio prediction of a two-dimensional variant of the iridate IrO_2

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