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Ab initio calculations of the geometry and electronic structure of point defects in ferroelectrics with a perovskite structure

✍ Scribed by O. E. Kvyatkovskiĭ


Book ID
111446467
Publisher
SP MAIK Nauka/Interperiodica
Year
2009
Tongue
English
Weight
268 KB
Volume
51
Category
Article
ISSN
1063-7834

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An ab initio self-consistent-field (scF) algorithm taking into account all the features of the one-dimensional translational periodicity and the helical symmetry is presented. This algorithm includes the long-range correction to the Coulomb potential and is designed to calculate the band structure o