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NEB 방법으로 본 Mo-S 이차전지 시스템  

Lee, Jun-Geun (KIST)
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Ceramist / v.18, no.1, 2015 , pp. 44-50 More about this Journal
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1 C. M. Julien et al., "Comparative Issues of Cathode Materials for Li-Ion Batteries," Inorganics, 2 [1], 132-54 (2014).   DOI
2 http://cms.mpi.univie.ac.at/vasp/
3 W. Kohn and L. J. Sham, "Self-consistent Equations including Exchange and Correlation Effects," Phys. Rev. A, 140:1133-38 (1965).   DOI
4 G. Henkelman and H. Jonsson, H., J. Chem. Phys., 113 9978-85 (2000).   DOI
5 G. Henkelman et al., "A Climbing Image Nudged Elastic band Method for Finding Saddle Points and Minimum Energy paths," J. Chem. Phys., 113 9901-04 (2000).   DOI
6 http://theory.cm.utexas.edu/vtsttools/neb/
7 J. Hubbard, "Electron Correlations in Narrow Energy Bands. IV. The atomic Representation," Proc. R. Soc. Lond. A., 285:542-60 (1965).   DOI
8 J. P. Perdew, "Density-functional Approximation for the Correlation Energy of the Inhomogeneous Electron Gas," Phys. Rev. B, 33 [12], 8822-24 (1986).   DOI
9 G. Hautier et al., "Accuracy of Density Functional Theory in Predicting Formation Energies of Ternary Oxides from Binary Oxides and Its Implication on Phase Stability," Phys. Rev. B, 85, 155208 (2012)   DOI