The small unit cell reconstructions of SrTiO3 (1 1 1)
We analyze the basic structural units of simple reconstructions of the (111) surface of SrTiO3
using density functional calculations. The prime focus is to answer three questions: what is
the most appropriate functional to use; how accurate are the energies; what are the
dominant low-energy structures and where do they lie on the surface phase diagram. Using
test calculations of representative small molecules we compare conventional PBE–GGA with
higher-order methods such as the TPSS meta-GGA and on-site hybrid methods PBE0 and …
using density functional calculations. The prime focus is to answer three questions: what is
the most appropriate functional to use; how accurate are the energies; what are the
dominant low-energy structures and where do they lie on the surface phase diagram. Using
test calculations of representative small molecules we compare conventional PBE–GGA with
higher-order methods such as the TPSS meta-GGA and on-site hybrid methods PBE0 and …
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