%0 Journal Article %1 JPCM_8_6525 %A Fiorentini, Vincenzo %A Methfessel, M %D 1996 %J J. Phys.: Condens. Matter %K CalculationMethods DFT %N 36 %P 6525 %T Extracting convergent surface energies from slab calculations %U http://stacks.iop.org/0953-8984/8/i=36/a=005 %V 8 %X The formation energy of a solid surface can be extracted from slab calculations if the bulk energy per atom is known. It has been pointed out previously that the resulting surface energy will diverge with slab thickness if the bulk energy is in error, in the context of calculations which used different methods to study the bulk and slab systems. We show here that this result is equally relevant for state-of-the-art computational methods which carefully treat bulk and slab systems in the same way. Here we compare different approaches, and present a solution to the problem that eliminates the divergence and leads to rapidly convergent and accurate surface energies.

@article{JPCM_8_6525, abstract = {The formation energy of a solid surface can be extracted from slab calculations if the bulk energy per atom is known. It has been pointed out previously that the resulting surface energy will diverge with slab thickness if the bulk energy is in error, in the context of calculations which used different methods to study the bulk and slab systems. We show here that this result is equally relevant for state-of-the-art computational methods which carefully treat bulk and slab systems in the same way. Here we compare different approaches, and present a solution to the problem that eliminates the divergence and leads to rapidly convergent and accurate surface energies.}, added-at = {2012-10-01T20:49:05.000+0200}, author = {Fiorentini, Vincenzo and Methfessel, M}, biburl = {https://www.bibsonomy.org/bibtex/25846610d955f140edf650972e95593ed/chengguang}, description = {Extracting convergent surface energies from slab calculations - Abstract - Journal of Physics: Condensed Matter - IOPscience}, file = {JPCM_8_6525.pdf:JabRef\\PDF\\JPCM_8_6525.pdf:PDF}, groups = {public}, interhash = {bb54d3adcf45032ec590c92d6894ffc6}, intrahash = {fda94d64934a261480fa5b2aac9c4b38}, journal = {J. Phys.: Condens. Matter}, keywords = {CalculationMethods DFT}, number = 36, pages = 6525, timestamp = {2012-10-01T21:20:59.000+0200}, title = {Extracting convergent surface energies from slab calculations}, url = {http://stacks.iop.org/0953-8984/8/i=36/a=005}, username = {chengguang}, volume = 8, year = 1996 }