Stability and electronic structure of hydrogen vacancies in ADP: hybrid DFT with vdW correction
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DOI: 10.1039/c7ra13212c
Abstract: The formation energies, charge transition levels, and electronic structures of positively charged, neutral, and negatively charged hydrogen vacancies in the NH4H2PO4 (ADP) crystal are investigated in the framework of density functional theory with local and… read more here.
Keywords: vdw; hydrogen vacancies; vacancies adp; hydrogen ... See more keywords