Atomic and electronic structure of the YBa2Cu3O7/SrTiO3 interface from first principles
Atomic and electronic structure of the YBa2Cu3O7/SrTiO3 interface from first principles
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DOI：
10.1063/1.3257264
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发表时间：
2009-11
影响因子：
3.2
通讯作者：
Zhongchang Wang;S. Tsukimoto;M. Saito;Y. Ikuhara
中科院分区：
文献类型：
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作者：
Zhongchang Wang;S. Tsukimoto;M. Saito;Y. Ikuhara
从第一性原理出发，系统地研究了YBa 2Cu 3 O 7（001）/SrTiO 3（001）界面的原子结构、结合能和成键性质.共48个候选界面的几何形状，其中包括两个SrTiO 3终端，六个YBa 2Cu 3 O 7终端，和四个高度对称的堆叠序列，被认为是。虽然SrTiO 3衬底上的最佳TiO 2终止界面的原子结构的影响可以忽略不计，其电子的影响是显着的：YBa 2Cu 3 O 7的界面O的电子状态类似于那些在体SrTiO 3，而不是体YBa 2Cu 3 O 7的O。因此，YBa_2Cu_3O_7的界面O可以合理地看作是衬底层在界面上的自然延伸。然而，基板上的最佳的SrO终止的界面的效果是双重的原子特征拉直原来的锯齿形界面YBa 2Cu 3 O 7层和电子显着改变投射在这层上的态密度。此外，T…
The atomic structure, adhesion energy, and bonding nature of the YBa2Cu3O7(001)/SrTiO3(001) interface are systematically investigated from first principles. A total of 48 candidate interface geometries, which involve two SrTiO3 terminations, six YBa2Cu3O7 terminations, and four highly symmetric stacking sequences, were considered. Although the SrTiO3 substrate has a negligible effect on the atomic structure of optimal TiO2-terminated interface, its electronic influence is significant: the electronic states of interfacial O of YBa2Cu3O7 resemble those of O in bulk SrTiO3 rather than bulk YBa2Cu3O7. Consequently, the interfacial O of YBa2Cu3O7 can be reasonably regarded as a natural extension of substrate layer across the interface. However, the effect of substrate on the optimal SrO-terminated interface is twofold characterized atomically by straightening the originally zigzag interfacial YBa2Cu3O7 layer and electronically by altering noticeably the density of states projected on this layer. In addition, t...