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a. Research Center for Crystal Materials; CAS Key Laboratory of Functional Materials and Devices for Special Environmental Conditions; Xinjiang Key Laboratory of Functional Crystal Materials; Xinjiang Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, 40-1 South Beijing Road, Urumqi 830011, China., b. Center of Materials Science and Optoelectronics Engineering, University of Chinese Academy of Sciences, Beijing 100049, China.
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Scissors-correction scheme choice in first-principles calculations of second-harmonic generation can shift predicted magnitudes by 15-25%, but surprisingly, the scheme yielding larger magnitudes doesn't always align best with experimental benchmarks.