Predicting the Structural, Electronic and Magnetic Properties of Few Atomic-layer Polar Perovskite
| Autor: | Xu, Shaowen, Jia, Fanhao, Hu, Shunbo, Sundaresan, A., Ter-Oganessian, Nikita, Pyatakov, A. P., Cheng, Jinrong, Zhang, Jincang, Cao, Shixun, Ren, Wei |
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| Rok vydání: | 2020 |
| Předmět: | |
| Druh dokumentu: | Working Paper |
| DOI: | 10.1039/D0CP06671K |
| Popis: | Density functional theory (DFT) calculations are performed to predict the structural, electronic and magnetic properties of electrically neutral or charged few-atomic-layer (AL) oxides whose parent systems are based on polar perovskite $KTaO_{3}$. Their properties vary greatly with the number of ALs ($n_{AL}$) and the stoichiometric ratio. In the few-AL limit ($n_{AL}\leqslant 14$), the even AL (EL) systems with chemical formula $(KTaO_{3})_{n}$ are semiconductors, while the odd AL (OL) systems with formula ($K_{n+1}Ta_{n}O_{3n+1}$ or $K_{n}Ta_{n+1}O_{3n+2}$) are half-metal except for the unique $KTa_{2}O_{5}$ case which is a semiconductor due to the large Peierls distortions. After reaching certain critical thickness ($n_{AL}>14$), the EL systems show ferromagnetic surface states, while ferromagnetism disappears in the OL systems. These predictions from fundamental complexity of polar perovskite when approaching the two-dimensional (2D) limit may be helpful for interpreting experimental observations later. Comment: Phys. Chem. Chem. Phys., 2021 |
| Databáze: | arXiv |
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