Journal
COMPUTATIONAL MATERIALS SCIENCE
Volume 50, Issue 2, Pages 776-779Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.commatsci.2010.10.010
Keywords
LiMn2O4; Ni doping; Electronic property; Structural stability
Categories
Funding
- National Science Foundation of China [50902001]
- Chinese Ministry of Education [210083]
- Academic Discipline Program [xkl068]
- School Research Fund [XYL10009]
- K.C. Wong Magna Fund in Ningbo University
- Scientific Research Fund of Zhejiang Provincial Education Department [Y200907481]
- Ningbo Natural Science Foundation [2010A610145]
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The electronic property and structural stability of LiMn2O4 and LiNi0.5Mn1.5O4 with Fd (3) over bar m space group are investigated by density functional theory (DFT) plane-wave pseudopotential method. The calculated values of Mn(Ni)-O bond lengths are found to be consistent with the reported experimental values. Due to the Ni doping, the significant shortening of Mn(Ni)-O bond strengthens the structural stability of spinel. The electronic properties of spinel show that the bonding between O and metal (Mn and Ni) is also strengthened due to the Ni doping, and then it improves the structural stability of LiNi0.5Mn1.5O4. Ni-doped spinel has a lower formation enthalpy than that of the pristine, indicating that the Ni doping improves the structural stability of spinel. (C) 2010 Elsevier B.V. All rights reserved.
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