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Density functional theory (DFT) calculations are performed to predict thestructural, electronic and magnetic properties of electrically neutral orcharged few-atomic-layer (AL) oxides whose parent systems are based on polarperovskite $KTaO_{3}$. Their properties vary greatly with the number of ALs($n_{AL}$) and the stoichiometric ratio. In the few-AL limit ($n_{AL}\leqslant14$), the even AL (EL) systems with chemical formula $(KTaO_{3})_{n}$ aresemiconductors, 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 forthe unique $KTa_{2}O_{5}$ case which is a semiconductor due to the largePeierls distortions. After reaching certain critical thickness ($n_{AL}>14$),the EL systems show ferromagnetic surface states, while ferromagnetismdisappears in the OL systems. These predictions from fundamental complexity ofpolar perovskite when approaching the two-dimensional (2D) limit may be helpfulfor interpreting experimental observations later.

Predicting the Structural, Electronic and Magnetic Properties of Few Atomic-layer Polar Perovskite