Temperature Dependent Phases of Sr on Si (001): First principles theory and experiment

ORAL

Abstract

Understanding and predicting temperature dependent surface phases from first principles can be invaluable in developing and optimizing processes for the growth of epitaxial structures. In particular, an ordered sub-monolayer phase of Sr on Si (001) plays a key role in determining the quality of the interface in the most commonly used method for growing epitaxial oxides on Si. Using density functional theory, we build a first principles model of sub-monolayer Sr on Si, which we use to determine the temperature dependent phase equilibrium between an ordered 1/6 ML structure and a disordered lattice gas. In addition, we experimentally determine this phase diagram using RHEED and find quantitative agreement between theoretical predictions and experiment.

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Authors

  • Kevin F. Garrity

    • Yale University

  • Myrtle-Rose Padmore

    • Yale University

  • Yaron Segal

    • Yale University
    • Applied Physics and Center for Research on Interface Structure and Phenomena, Yale University

  • James Reiner

    • Yale University
    • Center for Research on Interface Structure and Phenomena and Department of Applied Physics, Yale University, New Haven, CT

  • Fred Walker

    • CRISP, Yale University
    • Yale University
    • Applied Physics and Center for Research on Interface Structure and Phenomena, Yale University
    • Center for Research on Interface Structure and Phenomena and Department of Applied Physics, Yale University, New Haven, CT

  • Charles Ahn

    • Yale University
    • Applied Physics and Center for Research on Interface Structure and Phenomena, Yale University

  • Sohrab Ismail-Beigi

    • Yale University