Atomic-Scale Understanding of Structure and Properties of Complex Pyrophosphate Crystals by First-Principles Calculations
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DOI: 10.3390/app9050840
Abstract: The electronic structure and mechanical and optical properties of five pyrophosphate crystals with very complex structures are studied by first principles density functional theory calculations. The results show the complex interplay of the minor differences… read more here.
Keywords: atomic scale; scale understanding; first principles; structure ... See more keywords