Predicting the structural, electronic and magnetic properties of few atomic-layer polar perovskite

Literature Information

Publication Date 2021-02-09
DOI 10.1039/D0CP06671K
Impact Factor 3.676
Authors

Athinarayanan Sundaresan, Nikita V. Ter-Oganessian, Alexander P. Pyatakov


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Abstract

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 based on polar perovskite KTaO3. Their properties vary greatly with the number of ALs (nAL) and the stoichiometric ratio. In the few-AL limit (nAL ≤ 14), the even AL (EL) systems with the chemical formula (KTaO3)n are semiconductors, while the odd AL (OL) systems with the formula Kn+1TanO3n+1 or KnTan+1O3n+2 are half-metal except for the unique KTa2O5 case which is a semiconductor due to the large Peierls distortions. After reaching a certain critical thickness (nAL > 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.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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