title: First-principle calculation of core level binding energies of LixPOyNz solid electrolyte.
abstract: We present first-principle calculations of core-level binding energies for the study of insulating, bulk phase, compounds, based on the Slater-Janak transition state model. Those calculations 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) experiments. As a starting point, Li2PO2N models were investigated. These models, proposed by Du et al. on the basis of thermodynamics and vibrational properties, were the first structural models of LixPOyNz. Thanks to chemical 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 compounds.
authors.affiliation: IPREM - ECP CNRS UMR 5254, Université de Pau et des Pays de l'Adour, Technopole Hélioparc, 2 Ave. du Président Pierre Angot, 64053 Pau cedex 9, France.
authors.forename: Émilie
authors.initials: É
authors.lastname: Guille
authors.affiliation: IPREM - ECP CNRS UMR 5254, Université de Pau et des Pays de l'Adour, Technopole Hélioparc, 2 Ave. du Président Pierre Angot, 64053 Pau cedex 9, France.
authors.forename: Germain
authors.initials: G
authors.lastname: Vallverdu
authors.affiliation: IPREM - ECP CNRS UMR 5254, Université de Pau et des Pays de l'Adour, Technopole Hélioparc, 2 Ave. du Président Pierre Angot, 64053 Pau cedex 9, France.
authors.forename: Isabelle
authors.initials: I
authors.lastname: Baraille