2 Reimers J N. Can first principles calculations aid in lithium-ion battery design? J Power Source, 1995, 54: 16-19
[2]
6 Aydinol M, Kohan A, Ceder G, et al. Ab initio calculation of the intercalation voltage of lithium-transition-metal oxide electrodes for rechargeablebatteries. J Power Source, 1997, 68: 664-668??
[3]
8 Perdew J P, Burke K, Ernzerhof M, et al. Generalized gradient approximation made simple. Phys Rev Lett, 1996, 77: 3865-3868??
[4]
12 Zhang L, Takada K, Ohta N, et al. Synthesis and electrochemistry of new layered (1-x)LiVO2·xLi2TiO3 (0≤x≤0.6) electrode materials. JPower Source, 2007, 174: 1007-1011
[5]
13 Tian W, Stone M B, Mandrus D, et al. Magnetic excitations in the orbitally degenerate triangular lattice LiVO2. Physica B, 2006, 385:50-52??
[6]
14 Lee M H, Kang Y J, Myung S T, et al. Synthetic optimization of Li[Ni1/3Co1/3Mn1/O2 via co-precipitation. Electrochim Acta, 2004, 50:939-948??
[7]
15 Tarascon J M, Mckinnon W R, Coowar F, et al. Synthesis conditions and oxygen stoichiometry effects on Li insertion into the spinelLiMn2O4. J Electrochem Soc, 1994, 141: 1421-1431??
[8]
16 Mosbah A, Verbaere A, Tournoux M, et al. Phase LixMnO2 lambda rattachees au type spinelle. Mater Res Bull, 1983, 18: 1375-1381??
20 Koleva V, Stoyanova R, Zhecheva E, et al. Nano-crystalline LiMnPO4 prepared by a new phosphate-formate precursor method. MaterChem Phys, 2010, 121: 370-377
[11]
21 Ramana C, Ait-Salah A, Utsunomiya S, et al. Structural characteristics of lithium nickel phosphate studied using analytical electron microscopyand raman spectroscopy. Chem Mater, 2006, 18: 3788-3794??
[12]
22 Osorio-Guillén J, Holm B, Ahuja R, et al. A theoretical study of olivine LiMPO4 cathodes. Solid State Ion, 2004, 167: 221-227??
[13]
23 Nytén A, Abouimrane A, Armand M, et al. Electrochemical performance of Li2FeSiO4 as a new Li-battery cathode material. ElectrochemCommun, 2005, 7: 156-160
[14]
24 Dominko R, Bele M, Gaberscek M, et al. Structure and electrochemical performance of Li2MnSiO4 and Li2FeSiO4 as potential Li-batterycathode materials. Electrochem Commun, 2006, 8: 217-222??
[15]
25 Wu S, Zhang J, Zhu Z, et al. Structural and electronic properties of the Li-ion battery cathode material LixCoSiO4. Curr Appl Phys, 2007,7: 611-616??
[16]
26 Wu S, Zhu Z, Yang Y, et al. Structural stabilities, electronic structures and lithium deintercalation in LixMSiO4 (M=Mn, Fe, Co, Ni): AGGA and GGA+U study. Comp Mater Sci, 2009, 44: 1243-1251
28 Sharma S, Fransson L, Sj?stedt E, et al. A theoretical and experimental study of the lithiation of η’-Cu6Sn5 in a Lithium-ion battery. JElectrochem Soc, 2003, 150: 330-334??
[19]
29 Trucano P, Chen R. Structure of graphite by neutron diffraction. Nature, 1975, 258: 136-137??
[20]
30 Chen N, Qu S, Li Y, et al. Synthesis of LiFeAs superconductor by electrochemistry at room temperature. J Appl Phys, 2010, 107: 09E123
3 Ceder G, Chiang Y M, Sadoway D, et al. Identification of cathode materials for lithium batteries guided by first-principles calculations.Nature, 1998, 392: 694-696??
[24]
4 Zhou F, Cococcioni M, Kang K, et al. The Li intercalation potential of LiMPO4 and LiMSiO4 olivines with M=Fe, Mn, Co, Ni. ElectrochemCommun, 2004, 6: 1144-1148
[25]
5 Islam M S, Driscoll D J, Fisher C A J, et al. Atomic-scale investigation of defects, dopants, and lithium transport in the LiFePO4 olivine-type battery material. Chem Mater, 2005, 17: 5085-5092
[26]
7 Clark S J, Segall M D, Pickard C J, et al. First principles methods using CASTEP. Zeitschrift Fuer Kristallographie, 2005, 220: 567-570??
[27]
9 Takahashi Y, Kijima N, Dokko K, et al. Structure and electron density analysis of electrochemically and chemically delithiated LiCoO2single crystals. J Solid State Chem, 2007, 180: 313-321??
[28]
10 Dahn J R, Von Sacken U, Juzkow M W, et al. Rechargeable LiNiO2/carbon cells. J Electrochem Soc, 1991, 138: 2207-2211??
[29]
11 Hirano A, Kanno R, Kawamoto Y, et al. Relationship between non-stoichiometry and physical properties in LiNiO2. Solid State Ionics,1995, 78: 123-131??
[30]
17 Kataoka K, Takahashi Y, Kijima N, et al. Single crystal growth and structure refinement of Li4Ti5O12. J Phys Chem Solids, 2008, 69:1454-1456??