Determination of electronic structure and band gap of Li 2MnP 2O 7 via first-principle study

• Published in: Integrated Ferroelectrics
• Main Author: Rasiman M.S.A.; Badrudin F.W.; Kudin T.I.T.; Yaakob M.K.; Taib M.F.M.; Yahya M.Z.A.; Hassan O.H.
• Format: Conference paper
• Language: English
• Published: Taylor and Francis Inc. 2014
• Online Access: https://www.scopus.com/inward/record.uri?eid=2-s2.0-84901406245&doi=10.1080%2f10584587.2014.905160&partnerID=40&md5=89a23ecb42f5a5b363d8a9d1aa0af1b2
• ISSN: 10584587
• DOI: 10.1080/10584587.2014.905160

The pyrochlore Li2MnP2O7 structure is an important new class of cathode for lithium ion batteries. First-principle calculations of ferromagnetic and antiferromagnetic (AFM) Li2MnP 2O7 have been conducted within both the local density approximation (LDA) and the LDA+U frameworks. The optimized lattice parameters for AFM configuration calculated using the LDA+U scheme are closest and in good agreement with the experimental results. The electronic density of state analysis shows that Li2MnP2O7 is a charge-transfer insulator with a large band gap (4.183 eV) contributed between the O-2p and Mn-3d states, indicating that Li2MnP2O 7 possesses poor electronic conductivity. © 2014 Taylor & Francis Group, LLC.