2016/05/04 by Ke Zou, Subhasish Mandal, Stephen D. Albright +21
Business, Management and Accounting · Materials Science · Physics and Astronomy · #Ab initio #Brillouin zone #Condensed matter physics #Corporate Taxation and Avoidance #Electronic and Structural Properties of Oxides #Epitaxy #Iron-based superconductors research #Layer (electronics) #Materials science #Nanotechnology #Physics #Quantum mechanics #Superconductivity #cond-mat.str-el
paper · pdf · doi:10.1103/physrevb.93.180506
published as Phys. Rev. B 93, 180506(R) 2016 · Physical Review B: Rapid Communications in Press
arxiv created 2016/05/04 · openalex publication_date 2016/05/16 · arxiv updated 2016/05/17 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/06
We determine the surface reconstruction of SrTiO3 used to achieve superconducting FeSe films in experiments, which is different from the 1\ifmmode×\else\texttimes\fi1TiO2-terminated SrTiO3 assumed by most previous theoretical studies. In particular, we identify the existence of a double TiO2 layer at the FeSe/SrTiO3 interface that plays two important roles. First, it facilitates the epitaxial growth of FeSe. Second, ab initio calculations reveal a strong tendency for electrons to transfer from an oxygen deficient SrTiO3 surface to FeSe when the double TiO2 layer is present. The double layer helps to remove the hole pocket in the FeSe at the \ensuremathΓ point of the Brillouin zone and leads to a band structure characteristic of superconducting samples. The characterization of the interface structure presented here is a key step towards the resolution of many open questions about this superconductor.