G Ceder et al 2000 Modelling Simul. Mater. Sci. Eng. 8 311 doi:10.1088/0965-0393/8/3/311
First-principles alloy theory in oxides
G Ceder1,2, A Van der Ven1, C Marianetti1 and D Morgan1
Show affiliationsThe physical mechanisms which may contribute to the energy and entropy of mixing in oxide systems are identified and discussed. Ionic size, magnetism and electrostatics can all contribute to the configurational energy dependence of transition-metal oxides. While the many sources of substitutional disorder make configurational entropy an essential contribution to the free energy of oxides, electronic and magnetic entropy may be of the same order of magnitude. This is illustrated with some first-principles results on LiCoO2 and LiMnO2.
- PACS
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71.15.-m Methods of electronic structure calculations
71.20.Ps Other inorganic compounds
- Subjects
- Dates
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Issue 3 (May 2000)
Received 16 September 1999, accepted for publication 16 February 2000
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First-principles alloy theory in oxides
G Ceder et al 2000 Modelling Simul. Mater. Sci. Eng. 8 311
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