界面工程法研究CaTcO $_3$的室温多铁性
Room temperature multiferroism in CaTcO$_3$ by interface engineering
摘要：
用第一性原理计算研究了ATcO $_3$（A= Ca，Sr，Ba）的结构不稳定性.在依赖于大的八面体旋转不稳定性，一个弱的铁电倾向被确定在CaTcO $_3$。我们表明，CaTcO $_3$中的铁电性可以通过基于CaTcO $_3$ /BaTcO $_3$超晶格的界面工程来恢复，其中八面体旋转在很大程度上被抑制。N{é}el温度为$\sim$ 816 K，表明CaTcO $_3$可以被设计成一种新的室温多铁性材料。
英文摘要：
The structural instabilities of ATcO$_3$(A= Ca, Sr, Ba) are investigated by first-principles calculations. In addiction to the large octahedral rotation instability, a weak ferroelectric tendency is identified in CaTcO$_3$. We show that the ferroelectricity in CaTcO$_3$ can be recovered by interface engineering based on CaTcO$_3$/BaTcO$_3$ superlattices, where the octahedral rotation is largely suppressed. The N{é}el temperature is found to be $\sim$ 816 K, indicating that CaTcO$_3$ can be engineered into a new room temperature multiferroic material.
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