Fan Xiaofeng, Zheng Weitao, Chen Xin, Singh David J
College of Materials Science and Engineering, Jilin University, Changchun, People's Republic of China.
Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee, United States of America.
PLoS One. 2014 Mar 13;9(3):e91423. doi: 10.1371/journal.pone.0091423. eCollection 2014.
We report density functional studies of electron rich interfaces between KTaO3 or KNbO3 and CaSnO3 or ZnSnO3 and in particular the nature of the interfacial electron gasses that can be formed. We find that depending on the details these may occur on either the transition metal or stannate sides of the interface and in the later case can be shifted away from the interface by ferroelectricity. We also present calculations for bulk KNbO3, KTaO3, CaSnO3, BaSnO3 and ZnSnO3, showing the different transport and optical properties that may be expected on the two sides of such interfaces. The results suggest that these interfaces may display a wide range of behaviors depending on conditions, and in particular the interplay with ferroelectricity suggests that electrical control of these properties may be possible.
我们报道了关于KTaO₃或KNbO₃与CaSnO₃或ZnSnO₃之间富电子界面的密度泛函研究,特别是对可能形成的界面电子气性质的研究。我们发现,根据具体细节,这些界面电子气可能出现在界面的过渡金属侧或锡酸盐侧,在后一种情况下,可能会因铁电性而偏离界面。我们还给出了块状KNbO₃、KTaO₃、CaSnO₃、BaSnO₃和ZnSnO₃的计算结果,展示了此类界面两侧可能预期的不同输运和光学性质。结果表明,这些界面可能会根据条件表现出广泛的行为,特别是与铁电性的相互作用表明,对这些性质进行电控制可能是可行的。