Structure and ionic conduction study on Li3PO4 and LiPON (Lithium phosphorous oxynitride) with the Density-Functional Tight-Binding (DFTB) method
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DOI: 10.1016/j.ssi.2020.115329
Abstract: Abstract In this work we studied the structural and dynamical properties of crystalline and amorphous Li3PO4/LiPON (four different materials) using computational approaches based on the Density-Functional Tight-Binding (DFTB) method. To the best of our knowledge,… read more here.
Keywords: density functional; tight binding; functional tight; dftb method ... See more keywords
Retracted Article: A highest stable cluster Au58 (C1) re-optimized via a density-functional tight-binding (DFTB) approach
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DOI: 10.1039/c7ra13171b
Abstract: The vibrational spectrum ωi of a re-optimized neutral gold cluster Au58 has been calculated using a numerical finite-difference approach and the density-functional tight-binding (DFTB) method. We have exactly predicted the vibrational frequency ranging from 3.88… read more here.
Keywords: density functional; functional tight; tight binding; binding dftb ... See more keywords