Concepedia

Regulating on photocatalytic overall water splitting performance of gallium thiophosphate based on transition metal doping: A first-principles study

Tianyun Liu, Wenjun Xiao, Zijiang Luo, Jinshun Bi, Yue‐Fei Zhang, Gang Wang, Degui Wang, Xuefei Liu

Molecular Catalysis · 2022 · 11 citations · 50 references

DOI

Concepts

References

50

Efficient iterative schemes for<i>ab initio</i>total-energy calculations using a plane-wave basis set

Georg Kresse, J. Furthmüller · Physical review. B, Condensed matter · 1996 · 120.5K citations

, , +15

Projector augmented-wave method

Peter E. Blöchl · Physical review. B, Condensed matter · 1994 · 90.8K citations

, , +17

From ultrasoft pseudopotentials to the projector augmented-wave method

Georg Kresse, Daniel P. Joubert · Physical review. B, Condensed matter · 1999 · 83.6K citations

, , +17

Special points for Brillouin-zone integrations

Hendrik J. Monkhorst, J.D. Pack · Physical review. B, Solid state · 1976 · 70.3K citations

, , +6

Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction

Stefan Grimme · Journal of Computational Chemistry · 2006 · 30.8K citations

, , +17