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HomeKey Engineering MaterialsKey Engineering Materials Vol. 822Electronic Structure and Ionic Transport in...

Electronic Structure and Ionic Transport in Phosphate Glass with Pyrophosphate Structural Elements

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Abstract:

The electronic structure of lithium pyrophosphates (Li₄P₂O₇) and sodium (Na₄P₂O₇) was calculated by the density functional theory method. The calculations were performed for ordered (crystalline) and disordered (corresponding to glassy) structural states of lithium and sodium pyrophosphates. The disordering of the structure is simulated by ab initio molecular dynamics from crystal state with the same atomic basis as used for ideal crystal electronic calculations.

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Periodical:

Key Engineering Materials (Volume 822)

Pages:

864-870

DOI:

https://doi.org/10.4028/www.scientific.net/KEM.822.864

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Online since:

September 2019

Authors:

Andrey Petrov, Ivan Sokolov, Viktor A. Markov*

Keywords:

Density of States, Electronic Structure, Glass

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© 2019 Trans Tech Publications Ltd. All Rights Reserved

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