A new computational strategy to calculate the edge energy of a relaxed step. Calcite (CaCO3) as a case study
Determination of the step edge energy, ρ (J/m), is a very difficult task. For this reason, very few theoretical estimates of the edge energies of crystalline materials exist. Nowadays, ρ...
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2014 ◽
Vol 13
(4)
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pp. 1013-1019
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