Understanding the structural and electronic properties of the cathode material NaFeF3 in a Na-ion battery

Journal of Solid State Electrochemistry

Volumn 18, Issue 8, 2014, Pages 2071-2075

  Yu, S ^a   Zhang, P ^a   Wu, S Q ^a   Li, A Y ^d   Zhu, Z Z ^a,b   Yang, Y ^c  

^a XIAMEN UNIVERSITY   (China)

^b Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry   (China)

^c XIAMEN UNIVERSITY   (China)

^d XIAMEN UNIVERSITY OF TECHNOLOGY   (China)

Author keywords

Charge localization; Electronic structures

Indexed keywords

ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; EXTRACTION; IONS;

CATH-ODE MATERIALS; CHARGE LOCALIZATION; EXPERIMENTAL VALUES; GENERALIZED GRADIENT APPROXIMATIONS; INTERMEDIATE PHASE; STRUCTURAL AND ELECTRONIC PROPERTIES;

CATHODES;

EID: 84904741554     PISSN: 14328488     EISSN: None     Source Type: Journal    
DOI: 10.1007/s10008-014-2454-7     Document Type: Article

References (24)

1. Slater MD, Kim D, Lee E, Johnson CS (2013) Sodium-ion batteries. Adv Funct Mater 23:947-958
2. 3 (M = Fe, Mn, Ni) and their electrochemical properties as positive electrode materials for sodium batteries. J Power Sources 187:247-252
3. 3 for a sodium-ion battery. J Power Sources 198:389-392
4. 3 particles and their electrochemical properties for sodium-ion batteries. J Power Sources 196:4837-4841
5. 3 compounds as model systems for studying the feasibility of ternary Li-M-F and Na-M-F single phases as cathodes for lithium-ion and sodium-ion batteries. Electrochim Acta 110:214-220
6. 2-δ. J Phys Condens Matter 24:475505-475510
7. 2 for sodium-ion battery. Chem Mater 24:1205-1211
8. 7 as a promising iron-based pyrophosphate cathode for sodium rechargeable batteries: a combined experimental and theoretical study. Adv Funct Mater 23:1147-1155
9. 4F as a cathode material for Na-ion batteries. J Electrochem Soc 160:A927-A932
10. 3:C. J Electrochem Soc 150:A1209-A1218
11. Arai H, Okada S, Sakurai Y, Yamaki J (1997) Cathode performance and voltage estimation of metal trihalides. J Power Sources 68:716-719
12. Nishijima M, Gocheva ID, Okada S, Doi T, Yamaki J, Nishida T (2009) Cathode properties of metal trifluorides in Li and Na secondary batteries. J Power Sources 190:558-562
13. 3. J Phys Chem C 114:16813-16817
14. Bervas M, Badway F, Klein LC, Amatucci GG (2005) Bismuth fluoride nanocomposite as a positive electrode material for rechargeable lithium batteries. Electrochem Solid-State Lett 8:A179-A183
15. Blöchl PE (1994) Projector augmented-wave method. Phys Rev B 50:17953-17979
16. Kresse G, Joubert D (1999) Projector augmented-wave method. Phys Rev B 59:1758-1775
17. Kresse G, Furthmüller J (1996) Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys Rev B 54:11169-11186
18. Kresse G, Furthmüller J (1996) Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput Mater Sci 6:15-50
19. Perdew JP, Burke K, Ernzerhof M (1996) Generalized gradient approximation made simple. Phys Rev Lett 77:3865-3868
20. Dudarev SL, Botton GA, Savrasov SY, Humphreys CJ, Sutton AP (1998) Electron-energy-loss spectra and the structural stability of nickel oxide: an LSDA+U study. Phys Rev B 57:1505-1509
21. Monkhorst HJ, Pack JD (1976) Special points for Brillouin-zone integrations. Phys Rev B 13:5188-5192
22. 4, crystallographic data. Acad Sci Ser C 266:984-986
23. 4 (M = Mn, Fe, Co, Ni): a GGA and GGA + U study. Comput Mater Sci 44:1243-1251
24. Garcia-Fernandez P, Aramburu JA, Barriuso MT, Moreno M (2010) Key role of covalent bonding in octahedral tilting in perovskites. J Phys Chem Lett 1:647-651