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Title of Journal: Theor Chem Acc

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Abbravation: Theoretical Chemistry Accounts

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Springer-Verlag

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10.1016/0378-4274(81)90142-9

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1432-2234

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Wanniertype atomic orbitals for periodic systems

Authors: R A Evarestov DE Usvyat V P Smirnov
Publish Date: 2005/05/03
Volume: 114, Issue: 1-3, Pages: 19-28
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Abstract

The results of an application of Wanniertype atomic orbitals for calculations of local properties of electronic structure for periodic systems atomic charges and covalencies bond orders and total valencies published earlier by the authors are summarized The numerical results are given for bulk crystals with the perovskite structure ATiO3 A=SrBaPb and LaMnO3 the Bloch functions are calculated in LCAO basis for bulk MgO crystal the Bloch functions are calculated both in LCAO and PW basis and for the two periodic slab models of surfaces 001 of MgO and 110 of rutile TiO2

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