Efficient creation and convergence of surface slabs

By Wenhao Sun, Gerbrand Ceder. 2013

251 citations recorded by the source corpus.

Subfields: Atomic and Molecular Physics, and Optics, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/874e1b34b0242552664e843bf4c717e3714662c4

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Atomic and Molecular Physics, and Optics

1. P. J. Strohbeen
2. Giulia Galli
3. Donny Winston
4. Chenyu Zhou
5. Wennie Wang
6. Shyue Ping Ong
7. Kyoung-Shin Choi
8. Mingzhao Liu

In Materials Chemistry

1. Shyue Ping Ong
2. Kristin A. Persson
3. P. J. Strohbeen
4. Giulia Galli
5. Donny Winston
6. Chenyu Zhou
7. Wennie Wang
8. Kyoung-Shin Choi

Citations in the corpus

• The Role of Surface Oxygen Vacancies in BiVO4 (2020, methodology): “We generated symmetric slabs 59 using a 24-atom I 2 /b cell with tetragonal lattice parameters, which is related to the conventional monoclinic C 2 /c cell via a change-of-basis transformation.”
• Surface energies of elemental crystals (2016, methodology): “To address the first and second challenges outlined above, a robust computational workflow based on the efficient convergence scheme proposed by Sun et al.42 was developed to automate the large number of multi-step calculations.”