Data-driven sensitivity analysis in a total-reflection high-energy positron diffraction (TRHEPD) experiment of the Si$_4$O$_5$N$_3$ / 6H-SiC (0001)-($\sqrt{3} \times \sqrt{3}$) R30$^\circ$

TL;DR

This paper introduces a data analysis method combining auto-optimization and sensitivity analysis for TRHEPD experiments, improving reliability in surface structure determination of Si$_4$O$_5$N$_3$ / 6H-SiC(0001).

Contribution

It presents a novel data analysis approach that enhances the interpretation of TRHEPD measurements through numerical solutions and sensitivity assessment, applicable to various surface science experiments.

Findings

Effective structure determination of Si$_4$O$_5$N$_3$ / 6H-SiC surface.

Sensitivity analysis guides variable selection for reliable data interpretation.

Method reduces computational time using parallel supercomputing.

Abstract

The present article proposes a data analysis method for experimentally-derived measurements, which consists of an auto-optimization procedure and a sensitivity analysis. The method was applied to the results of a total-reflection high-energy positron diffraction (TRHEPD) experiment, a novel technique of determining surface structures or the position of the atoms near the material surface. This method solves numerically the partial differential equation in the fully-dynamical quantum diffraction theory with many trial surface structures. In the sensitivity analysis, we focused on the experimental uncertainties and the variation over individual fitting parameters, which was analyzed by solving the eigenvalue problem of the variance-covariance matrix. A modern massively parallel supercomputer was used to complete the analysis within a moderate computational time. The sensitivity analysis provides a basis for the choice of variables in the data analysis for practical reliability. The effectiveness of the present analysis method was demonstrated in the structure determination of a Si$_4$O$_5$N$_3$ / 6H-SiC(0001)-($\sqrt{3} \times \sqrt{3}$) R30$^\circ$ surface. Furthermore, this analysis method is applicable to many experiments other than TRHEPD.