CaMnO $_3$中的工程多铁性
Engineering multiferroism in CaMnO$_3$
摘要：
通过第一性原理计算，我们研究了CaMnO $_3$的结构不稳定性.我们指出，在一个强大的反铁电畸变的不稳定性负责的正交基态，立方钙钛矿结构的CaMnO $_3$也表现出弱铁电不稳定性。虽然铁电性抑制反铁畸变氧运动，我们表明，它可以使用应变或化学工程，以使CaMnO $_3$多铁性的青睐。我们最后强调，FE不稳定性的CaMnO $_3$是Mn为主。这表明，与通常认为的相反，铁电性和磁性不一定是排他性的，而是可以由同一阳离子驱动。
英文摘要：
From first-principles calculations, we investigate the structural instabilities of CaMnO$_3$. We point out that, on top of a strong antiferrodistortive instability responsible for its orthorhombic ground-state, the cubic perovskite structure of CaMnO$_3$ also exhibit a weak ferroelectric instability. Although ferroelectricity is suppressed by antiferrodistortive oxygen motions, we show that it can be favored using strain or chemical engineering in order to make CaMnO$_3$ multiferroic. We finally highlight that the FE instability of CaMnO$_3$ is Mn-dominated. This illustrates that, contrary to the common believe, ferroelectricity and magnetism are not necessarily exclusive but can be driven by the same cation.
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