Predicting the structural, electronic and magnetic properties of few atomic-layer polar perovskite
| Autor: | Jinrong Cheng, N. V. Ter-Oganessian, Shixun Cao, Shunbo Hu, Alexander P. Pyatakov, Jincang Zhang, Fanhao Jia, Shaowen Xu, Wei Ren, A. Sundaresan |
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| Rok vydání: | 2021 |
| Předmět: |
Condensed Matter - Materials Science
Materials science Condensed matter physics business.industry Materials Science (cond-mat.mtrl-sci) FOS: Physical sciences General Physics and Astronomy 02 engineering and technology Computational Physics (physics.comp-ph) 021001 nanoscience & nanotechnology 01 natural sciences Chemical formula Semiconductor Ferromagnetism 0103 physical sciences Polar Density functional theory Physical and Theoretical Chemistry 010306 general physics 0210 nano-technology business Physics - Computational Physics Stoichiometry Perovskite (structure) Surface states |
| Zdroj: | Physical Chemistry Chemical Physics. 23:5578-5582 |
| ISSN: | 1463-9084 1463-9076 |
| 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. Phys. Chem. Chem. Phys., 2021 |
| Databáze: | OpenAIRE |
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