Concepedia

Effects of vacancies at Al(1 1 1)/6H-SiC(0001) interfaces on deformation behavior: A first-principle study

Qingjie Wu, Jingpei Xie, Aiqin Wang, Changqing Wang, Aixia Mao

Computational Materials Science · 2018 · 30 citations · 28 references

DOI

Concepts

References

28

Projector augmented-wave method

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

, , +17

Special points for Brillouin-zone integrations

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

, , +6

Self-Consistent Equations Including Exchange and Correlation Effects

W. Kohn, L. J. Sham · Physical Review · 1965 · 63.2K citations · Full text

, , +15

Improved tetrahedron method for Brillouin-zone integrations

Peter E. Blöchl, O. Jepsen, O. K. Andersen · Physical review. B, Condensed matter · 1994 · 7.2K citations

, , +12

Towards an order- N DFT method

Célia Fonseca Guerra, J. G. Snijders, G. te Velde et al. · Theoretical Chemistry Accounts · 1998 · 2.8K citations

, , +11