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Raman peak fitting

HW Huaiyu (Hugo) Wang
YX Yihuang Xiong
HP Hari Padma
YW Yi Wang
ZW Ziqi Wang
RC Romain Claes
GB Guillaume Brunin
LM Lujin Min
RZ Rui Zu
MW Maxwell T. Wetherington
YW Yu Wang
ZM Zhiqiang Mao
GH Geoffroy Hautier
LC Long-Qing Chen
ID Ismaila Dabo
VG Venkatraman Gopalan
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The A1, and B2 peaks were fit with a standard Lorentz lineshape, except the B2(13) and B2(15) peaks that were fit with a Pseudo Voigt lineshape. A nonlinear least-squares fitting procedure was used. To ensure robustness of the temperature-dependent fits, the same initial fit values and constraints were used for each set of temperature-dependent spectra. The B2 peaks were fit after subtracting the background with Savitzky-Golay filter to account for potential hybridization between background and phonon peaks. The experimental fitting is robust against different background subtractions. Detailed description of background subtraction method and robustness of fitting demonstration can be found in the Supplementary Note 4 and 5.

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