Concepedia

Local properties of the electronic structure of cubic SrTiO3, BaTiO3 and PbTiO3 crystals, analysed using Wannier-type atomic functions

R. A. Évarestov, V. P. Smirnov, Denis Usvyat

Solid State Communications · 2003 · 26 citations · 11 references

DOI

Concepts

References

11

<i>Ab initio</i> effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg

P. Jeffrey Hay, Willard R. Wadt · The Journal of Chemical Physics · 1985 · 13.7K citations

, , +16

Maximally localized generalized Wannier functions for composite energy bands

Nicola Marzari, David Vanderbilt · Physical review. B, Condensed matter · 1997 · 4.8K citations · Full text

, , +9

Population analysis of plane-wave electronic structure calculations of bulk materials

Matthew Segall, Rajiv Shah, Chris J. Pickard et al. · Physical review. B, Condensed matter · 1996 · 1.3K citations

, , +12

A general method to obtain well localized Wannier functions for composite energy bands in linear combination of atomic orbital periodic calculations

Claudio M. Zicovich‐Wilson, Roberto Dovesi, Victor R. Saunders · The Journal of Chemical Physics · 2001 · 199 citations

, , +17

Calculation of Wannier functions for fcc transition metals by Fourier transformation of Bloch functions

B. Sporkmann, H. Bross · Physical review. B, Condensed matter · 1994 · 42 citations

, , +16