Concepedia

Temperature-dependent mechanical properties of alpha-/beta-Nb5Si3 phases from first-principles calculations

Weiwei Xu, Jiajia Han, Cuiping Wang, Yi Wang, Yongwang Kang, Bin Wen, Xingjun Liu, Zi‐Kui Liu

Intermetallics · 2013 · 35 citations · 54 references

DOI

Concepts

References

54

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

From ultrasoft pseudopotentials to the projector augmented-wave method

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

, , +17

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set

Georg Kresse, J. Furthmüller · Computational Materials Science · 1996 · 74.7K citations

, , +14

Special points for Brillouin-zone integrations

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

, , +6

Self-interaction correction to density-functional approximations for many-electron systems

John P. Perdew, Alex Zunger · Physical review. B, Condensed matter · 1981 · 20.8K citations · Full text

, , +16