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First-Principles Study of the Structural, Electronic, Dynamic, and Mechanical Properties of HOPG and Diamond: Influence of Exchange-Correlation Functionals and Dispersion Interactions

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Forero-Martinez,  Nancy C.
Dept. Kremer: Polymer Theory, MPI for Polymer Research, Max Planck Society;

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Lechner, C., Pannier, B., Baranek, P., Forero-Martinez, N. C., & Vach, H. (2016). First-Principles Study of the Structural, Electronic, Dynamic, and Mechanical Properties of HOPG and Diamond: Influence of Exchange-Correlation Functionals and Dispersion Interactions. The Journal of Physical Chemistry C, 120(9), 5083-5100. doi:10.1021/acs.jpcc.5b10396.


Cite as: http://hdl.handle.net/11858/00-001M-0000-002A-2991-B
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