An Investigation of Structural and Electronic Properties of Novel Cathode Material Li₂MnP₂O₇ and its Delithiated Li_2-xMnP₂O₇ (x=1,2): A First Principle Study

Abstract:

First-principles calculations based on the DFT approximated by GGA-PBEsol scheme has been utilized to predict the structural and electronic properties of Li₂MnP₂O₇ and possible delithiated Li_2-xMnP₂O₇ (x=1,2) configurations. Our results show that the approximation provided more reasonable predictions on the structural consistent with experiments. The calculated voltage profile underestimate the experimentally observed redox potential. Density of States (DOS) results reveals the insulator behavior of Li₂MnP₂O₇.

• Periodical: Advanced Materials Research (Volume 1107)
• Pages: 485-490
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.1107.485
• Online since: June 2015
• Authors: Mohd Sazwan Affendi Rasiman, Fadhlul Wafi Badrudin, Muhamad Kamil Yaakob, M.F.M. Taib, Abdul Malik Marwan Bin Ali, Muhd Zu Azhan Yahya, Oskar Hasdinor Hassan*
• Keywords: CASTEP, Cathode Material, Density Functional Theory (DFT), Lithium-Ion Battery

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