Abstract
A first-principles thermodynamics characterization of the stabilities and structures of SrHfO3 (110) polar terminations has been performed using density functional theory simulations and the surface grand potential technique. The investigated terminations include the SrHfO-, O2-, HfO-, Sr-, and O-terminated (110) surfaces. Based on the computed surface relaxations (reconstructions), charge redistribution, and electronic structures, the polarity compensation mechanisms of the terminations, i.e., how the polarity compensation criterion is fulfilled, are discussed in detail. To account for the effect of the chemical environment and make a reasonable comparison, the (001) surface and the precipitation of small mono-metal oxide crystals on the grown surfaces are considered in the construction of the stability diagram. Based on the constructed stability phase diagram, the stability regions of the (110) and (001) terminations are determined. Additionally, a comparison of the stability behaviors with several analogues is further drawn.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
