Surface reconstruction on stishovite SiO2, HfO2 and rutile TiO2 (001)

This paper systematically investigates the surface reconstruction processes and patterns on stishovite SiO2, HfO2 and rutile TiO2 (001) by using classical molecular dynamics. It is found that these three surfaces relax instead of reconstruction at 0 K, and have little possibility to reconstruct below 40 K. Above 40 K, surface reconstructions take place as collective atomic motion which can be speeded by higher temperature or compressed strain. Several reconstruction patterns with approximate surface energies are found, and electrostatic potentials on them are also provided in comparison with possible microscopic results. (condensed matter: structure, thermal and mechanical properties)