First-principle calculation of core level binding energies of LixPOyNz solid electrolyte | Zendy

Émilie Guille | Zendy; Germain Salvato Vallverdu | Zendy; Isabelle Baraille | Zendy

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First-principle calculation of core level binding energies of LixPOyNz solid electrolyte

Author(s) -

Émilie Guille,

Germain Salvato Vallverdu,

Isabelle Baraille

Publication year - 2014

Publication title -

the journal of chemical physics

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.071

H-Index - 357

eISSN - 1089-7690

pISSN - 0021-9606

DOI - 10.1063/1.4904720

Subject(s) - x ray photoelectron spectroscopy , binding energy , electrolyte , amorphous solid , electronic structure , thermodynamics , chemistry , photoemission spectroscopy , materials science , computational chemistry , chemical physics , crystallography , atomic physics , physics , nuclear magnetic resonance , electrode

International audienceWe present first-principle PAW-DFT-PBE calcns. of core-level binding energies for the study of insulating, bulk phase, compds., based on the Slater-Janak transition state model. Those calcns. were performed in order to find a reliable model of the amorphous LixPOyNz solid electrolyte which is able to reproduce its electronic properties gathered from X-ray photoemission spectroscopy (XPS) expts. As a starting point, Li2PO2N models were investigated. These models, proposed by Du et al. on the basis of thermodn. and vibrational properties, were the first structural models of LixPOyNz. Thanks to chem. and structural modifications applied to Li2PO2N structures, which allow to demonstrate the relevance of our computational approach, we raise an issue concerning the possibility of encountering a non-bridging kind of nitrogen atoms ( = N-) in LixPOyNz compds

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