NEB 방법으로 본 Mo-S 이차전지 시스템

  • 발행 : 2015.03.31

초록

키워드

참고문헌

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  2. http://cms.mpi.univie.ac.at/vasp/
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  6. http://theory.cm.utexas.edu/vtsttools/neb/
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  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) https://doi.org/10.1103/PhysRevB.85.155208