Journal
PHYSICAL REVIEW B
Volume 91, Issue 11, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.91.115402
Keywords
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Funding
- Ministry of Education, Youth and Sports of the Czech Republic [LO1035]
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The absolute values of solids' surface energies are among the least well-known physical quantities, despite their fundamental importance. Experimental values obtained by various methods often differ by over 100%, mostly because the measurements are indirect and complicated. Reliable computational methods for predicting surface energies would therefore be extremely valuable. Here we assess the utility of using exact exchange (EXX) in conjunction with the many-electron perturbation theory extension of density functional theory, i.e., the random phase approximation (RPA), when predicting surface energies. The EXX + RPA approach was used to calculate the surface energies and cleavage properties of LiH, Mg, Pb, MgO, and NiAl, materials for which reliable experimental surface energies are available. The calculated values agreed well with the experimental data in all cases, suggesting that the longstanding problem of reliably predicting surface energies has been solved.
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