First principles study on the structural, magnetic and electronic properties of Co-doped FeF3

Computational and Theoretical Chemistry

Volumn 980, Issue , 2012, Pages 44-48

  Yang, Zhenhua ^a   Pei, Yong ^a   Wang, Xianyou ^a   Liu, Li ^a   Su, Xuping ^a  

^a XIANGTAN UNIVERSITY   (China)

Author keywords

Band gap; Doping; Metamagnetism; Stability

Indexed keywords

EID: 84555223784     PISSN: 2210271X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.comptc.2011.11.008     Document Type: Article

References (23)

1. 2 for lithium ion battery. Electrochim. Acta 2011, 56:3071-3078.
2. 4/C cathode material synthesized via lauric-assisted solid-state reaction. Electrochim. Acta 2011, 56:2999-3005.
3. 2 upon the first charge and discharge. J. Power Sources 2011, 196:4785-4790.
4. 4 for lithium batteries. J. Alloys Compd. 2011, 509:4426-4432.
5. 4 by solid-state reaction with improved electrochemical performance. J. Alloys Compd. 2011, 509:3623-3626.
6. 2 cathode materials. Ceram. Int. 2011, 37:665-668.
7. 2 with improved rate capability. J. Power Sources 2011, 196:4821-4825.
8. 2 powders for lithium batteries by a novel sol-gel process. J. Alloys Compd. 2010, 496:703-709.
9. Amatucci G.G., Pereira N. Fluoride based electrode materials for advanced energy storage devices. J. Fluorine Chem. 2007, 128:243-262.
10. Zhang H., Zhou Y.N., Sun Q., Fu Z.W. Nanostructured nickel fluoride thin film as a new Li storage material. Solid State Sci. 2008, 10:1166-1172.
11. Yamakawa N., Jiang M., Key B., Grey C.P. A study of the lithium conversion mechanism of iron fluoride in a Li ion battery by using solid state NMR, XRD and PDF analysis studies. J. Am. Chem. Soc. 2009, 131:10525-10536.
12. x nanocomposites for positive electrode materials in Li-ion batteries. Chem. Mater. 2008, 20:454-461.
13. 3 nanocrystals as high-capacity cathode-active materials for Li-ion batteries. J. Phys. Chem. C 2010, 114:3190-3195.
14. 3 nanocomposite. J. Solid State Chem. 2010, 183:3029-3038.
15. Badway F., Cosandey F., Pereira N., Amatucci G.G. High-capacity reversible metal fluoride conversion materials as rechargeable positive electrodes for Li batteries. J. Electrochem. Soc. 2003, 150(10):A1318-A1327.
16. Pereira N., Badway F., Wartelsky M., Gunn S., Amatucci G.G. Iron oxyfluorides as high capacity cathode materials for lithium batteries. J. Electrochem. Soc. 2009, 156(6):A407-A416.
17. Kresse G., Hafner J. Ab initio molecular-dynamics simulation of the liquid-metal-amorphous-semiconductor transition in germanium. Phys. Rev. B: Condens. Matter 1994, 49:14251-14269.
18. Kresse G., Furethmüller J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput. Mater. Sci. 1996, 6:15-50.
19. Kresse G., Furethmüller J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. Rev. B: Condens. Matter 1996, 54(16):11169-11186.
20. Kresse G., Joubert D. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. Rev. B: Condens. Matter 1999, 59(3):1758-1775.
21. 3. J. Phys. Chem. C 2010, 114:16813-16814.
22. 3. Solid State Commun. 2010, 150:1983-1986.
23. 3. Acta Crystallogr. B 2006, 62(6):987-992.