Convergence of Defect Energetics Calculations
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DOI: 10.1021/acs.jpcc.0c06445
Abstract: Determination of the chemical and spectroscopic natures of defects in materials such as hexagonal boron nitride (h-BN) remains a serious challenge for both experiment and theory. To establish basic needs for reliable calculations, we consider… read more here.
Keywords: convergence respect; defect energetics; energetics calculations; spectroscopy ... See more keywords