Determination of Electronic Structure and Band Gap of Li₂MnP₂O₇ via First-Principle Study

References

• T. Nagaura, and K. Tozawa, Lithium ion rechargeable battery. Prog. Batteries Solar Cells. 9, 209 (1990).
   Google Scholar
• J. Desilvestro and O. Haas, Metal Oxide Cathode Materials for Electrochemical Energy Storage: A Review. J. Electrochem. Soc. 137, 5–22 (1990).
   Web of Science ®Google Scholar
• N. Yabuuchi, and T. Ohzuku, Novel lithium insertion material of LiCo1/3Ni1/3Mn1/3O2 for advanced lithium-ion batteries. J. Power Sources. 199, 171–174 (2003).
   Web of Science ®Google Scholar
• A.K. Padhi, K.S. Nanjundaswamy, and J.B. Goodenough, Phospho-olivines as positive-electrode materials for rechargeable lithium batteries. J. Electrochem. Soc. 144, 1188–1194 (1997).
   Web of Science ®Google Scholar
• A. Yamada, S.C. Chung, and K. Hinokuma, Optimized LiFePO4 for Lithium Battery Cathodes. J. Electrochem. Soc. 148, 224–229 (2003).
   Web of Science ®Google Scholar
• A. Yamada, M. Hosoya, S.C. Chung, Y. Kudo, K. Hinokuma, K.Y. Liu, and Y. Nishi, Olivine-type cathodes: Achievements and problems. J. Power Sources. 119, 232–238 (2003).
   Web of Science ®Google Scholar
• W. Geng, and T. Ohno, Carbon coating of LiFePO4 can be strengthened by Sc and Ti. J. Phys. Chem. C. 117, 276–279 (2013).
   Web of Science ®Google Scholar
• D. Choi, D. Wang, V.V. Viswanathan, I.T. Bae, W. Wang, Z. Nie, J.G. Zhang, G.L. Graff, J. Liu, Z. Yang, and T. Duong, Li-ion batteries from LiFePO4 cathode and anatase / graphene composite anode for stationary energy storage. Electrochem. Commun. 12, 378–381 (2010).
   Web of Science ®Google Scholar
• F. Zhou, K. Kang, T. Maxisch, G. Ceder, and D. Morgan, The electronic structure and band gap of LiFePO4 and LiMnPO4. Solid State Commun. 132, 181–186 (2004).
   Web of Science ®Google Scholar
• M.K. Kinyanjui, P. Axmann, M. Wohlfahrt-Mehrens, P. Moreau, F. Boucher, and U. Kaiser, Origin of valence and core excitations in LiFePO4 and FePO4. J. Phys. Condens. Mat. 22, 275–501 (2010).
   Web of Science ®Google Scholar
• W.X. Peng, L.F. Jiao, H.Y. Gao, Z. Qi, Q.H. Wang, H.M. Du, Y.C. Si, Y.J. Wang, and H.T. Yuan, A novel sol–gel method based on FePO4·2H2O to synthesize submicrometer structured LiFePO4/C cathode material. J. Power Sources. 196, 2841–2847 (2011).
   Web of Science ®Google Scholar
• R. Amin, C. Lin, and J. Maier, Aluminium-doped LiFePO4 single crystals Part I. growth, characterization and total conductivity. Phys. Chem. Chem. Phys. 10, 3519–3523 (2008).
   PubMed Web of Science ®Google Scholar
• L.L. Zhang, G. Liang, A. Ignatov, and M.C. Croft, Effect of Vanadium incorporation on electrochemical performance of LiFePO4 for Lithium-Ion batteries. J. Phys. Chem. C. 115, 13520–13527 (2011).
   Web of Science ®Google Scholar
• L. Adam, A. Geusdon, and B. Raveau, A new lithium manganese phosphate with an original tunnel structure in the A2MP2O7 family. J. Solid State Chem. 181, 3110–3115 (2008).
   Web of Science ®Google Scholar
• H. Zhou, S. Upreti, and N. Chernova, Iron and manganese pyrophosphates as cathodes for lithium-ion batteries. Chem. Mater. 23, 293–300 (2011).
   Web of Science ®Google Scholar
• M.K. Yaakob, M.F. M. Taib, M.S. M. Deni, A. Chandra, L. Lu, and M.Z. A. Yahya, First principle study on structural, elastic and electronic properties of cubic BiFeO3. Ceram Intern. 39, Supplement 1, S283–S286 (2013).
   Web of Science ®Google Scholar
• M.F. M. Taib, M.K. Yaakob, O.H. Hassan, and M.Z. A. Yahya, Structural, Electronic and lattice dynamic of PbTiO3, SnTiO3 and SnZrO3: A comparative First principles Study. Integrated Ferroelectric. 142, 119–127 (2013).
   Web of Science ®Google Scholar
• M.F. M. Taib, M.K. Yaakob, O.H. Hassan, Amreesh Chandra, A.K. Arof, and M.Z. A. Yahya, First principle calculation on structural and lattice dynamic of SnTiO3 and SnZrO3. Ceramic International. 39, S297–S300 (2013).
   Web of Science ®Google Scholar
• S.J. Clark, M.D. Segall, C.J. Pickard, P.J. Hasnip, M.J. Probert, and K. Refson, First principles methods using CASTEP. Zeitschrift fuer Kristallographie. 220, 567–70 (2013).
   Google Scholar
• W. Kohn, and L.J. Sham, Self-consistent equations including exchange and correlation effects. Phys. Rev. A. 140, A1133–A1138 (1965).
   Web of Science ®Google Scholar
• D.M. Ceperley, and B.J. Alder, Ground State of the Electron Gas by a Stochastic Method. Phys. Rev. Lett. 45, 566–569 (1980).
   Web of Science ®Google Scholar
• J.P. Perdew, and A. Zunger, Self-interaction correction to density-functional approximation for many-electron systems. Phys. Rev. B. 23, 5048–5079 (1981).
   Web of Science ®Google Scholar
• L. Wang, T. Maxisch, and G. Ceder, Oxidation energies of transition metal oxides within the GGA+U framework. Phys. Rev. B. 73, 195107 (2006).
   Web of Science ®Google Scholar
• H.J. Monkhorst, and J.D. Pack, Special points for Brillouin-zone integrations – a reply. Phys. Rev. B. 16, 1748–1749 (1977).
   Web of Science ®Google Scholar
• B.G. Pfrommer, M. Côté, S.G. Louie, and M.L. Cohen, Relaxation of crystals with the Quasi-Newton Method. J. Comput. Phys. 131, 233–240 (1997).
   Web of Science ®Google Scholar
• R.S. Mulliken, Electronic population analysis on LCAO-MO molecular wave functions. J. Chem. Phys. 23, 1833–1846 (1955).
   Web of Science ®Google Scholar
• Y. Xu, S. Chung, and J. Bloking, Electronic structure and electrical conductivity of undoped LiFePO4. Electrochem. Solid-State Lett. 7, 131–134 (2004).
   Web of Science ®Google Scholar
• K. Hoang, and M. Johannes, Tailoring Native Defects in LiFePO4: Insights from First-Principles Calculations. Chem. of Mater. 23, 3003–3013 (2011).
   Web of Science ®Google Scholar
• D. Adler, and H. Brooks, Theory of Semiconductor-To-Metal. Phys Rev. 155 (1967).
   Google Scholar
• H. Eschrig, K. Koepernik, and I. Chaplygin, Density functional application to strongly correlated electron systems. J. Solid State Chem. 176, 482–495 (2003).
   Web of Science ®Google Scholar
• S.L. Dudarev, G.A. Botton, S.Y. Savrasov, C.J. Humphreys, and A.P. Sutton, Electron-energy-loss spectra and the structural stability of nickel oxide. Phys. Rev. B. 57, 1505–1509 (1998).
   Web of Science ®Google Scholar
• Y. Zheng, P. Zhang, S. Wu, and Y. Wen, First-principles studies on the structural and electronic properties of Li-ion battery cathode material CuF2. Solid State Commun. 152, 1703–1706 (2012).
   Web of Science ®Google Scholar
• K. Zaghib, A. Mauger, J.B. Goodenough, F. Gendron, and C.M. Julien, Electronic, optical and magnetic properties of LiFePO4: small magnetic polaron effects. Chem. Mater. 19, 3740–3747 (2007).
   Web of Science ®Google Scholar
• V.I. Anisimov, F. Aryasetiawan, and A.I. Lichtenstein, First-principles calculations of the electronic structure and spectra of strongly correlated systems: the LDA+U method. J. Phys. Condens. Mat. 9, 67–808 (1997).
   Web of Science ®Google Scholar
• H. Zhou, S. Upreti, and N. Chernova, Iron and manganese pyrophosphates as cathodes for lithium-ion batteries. Chem. Mater. 23, 293–300 (2011).
   Web of Science ®Google Scholar
• J. Xu, and G. Chen, Effects of doping on the electronic properties of LiFePO4: A first-principles investigation. Physica B. 405, 803–807 (2010).
   Web of Science ®Google Scholar
• J. Jiang, C. Ouyang, H. Li, and Z. Wang, First-principles study on electronic structure of LiFePO4. Solid State Commun. 143, 144–148 (2007).
   Web of Science ®Google Scholar