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This yields 5 data points/ cm-1. Our reported peak shifts take advantage of systematic shifts in many such data points through peak-fit techniques (Fig. 2).
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This yields 5 data points/ cm-1. Our reported peak shifts take advantage of systematic shifts in many such data points through peak-fit techniques (Fig. 2).
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For the cut crystal exposing the b axis, surface quality issues broadened phonon line widths and caused slight "leakage" of a and c related features into the spectrum. We also elected not to polish the crystal to avoid damage or polishing-induced stress. Despite these challenges, b -polarized phonon positions are highly reliable. Additional oscillators were, however, required to capture peak widths and asymmetries and get acceptable fits to the line shapes. Overall, the b -polarized data showed remarkably good agreement with the dynamics calculations of Ref.. Only one experimental peak (between b3 and b4) remains unassigned.
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Animations of the B2u phonons can be found at
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