Han Myung Joon, van Veenendaal Michel
Department of Physics, Korea Advanced Institute of Science and Technology, Daejeon 305-701, Korea. Advanced Photon Source, Argonne National Laboratory, Argonne, IL 60439, USA. Department of Physics, Northern Illinois University, De Kalb, IL 60115, USA.
J Phys Condens Matter. 2014 Apr 9;26(14):145501. doi: 10.1088/0953-8984/26/14/145501. Epub 2014 Mar 18.
By using first-principles density functional theory calculations for (LaNiO3)m/(SrTiO3)n superlattices, we report a systematic electronic response to the interface geometry. It is found that the density of states at the Fermi level of metallic nickelate layers is significantly reduced without charge transfer in the vicinity of the interface to the insulating SrTiO3. This type of electronic state redistribution is clearly distinctive from other interface phenomena such as charge and orbital reconstruction. Our result sheds new light on the understanding of the nickelates and other transition-metal oxide heterostructures.
通过对(LaNiO3)m/(SrTiO3)n超晶格进行第一性原理密度泛函理论计算,我们报告了对界面几何结构的系统电子响应。研究发现,在与绝缘的SrTiO3界面附近,金属镍酸盐层费米能级处的态密度显著降低,且无电荷转移。这种电子态再分布明显不同于其他界面现象,如电荷和轨道重构。我们的结果为理解镍酸盐和其他过渡金属氧化物异质结构提供了新的思路。