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LCAO Calculations of SrTiO3 Nanotubes

Название публикации: 
LCAO Calculations of SrTiO3 Nanotubes
R. A. Evarestov
A. V. Bandura
Выходные данные публикации: 
IOP Conference Series: Materials Science and Engineering, 2011-Vol.23, -P.012013
Дата публикации: 
<p>The large-scale first-principles simulation of the structure and stability of SrTiO3 nanotubes is performed for the first time using the periodic PBE0 LCAO method. The initial structures of the nanotubes have been obtained by the rolling up of the stoichiometric SrTiO3 slabs consisting of two or four alternating (001) SrO and TiO2 atomic planes. Nanotubes (NTs) with chiralities (n,0) and (n,n) have been studied. Two different NTs were constructed for each chirality: (I) with SrO outer shell, and (II) with TiO2 outer shell. Positions of all atoms have been optimized to obtain the most stable NT structure . In the majority of considered cases the inner or outer TiO2 shells of NT undergo a considerable reconstruction due to shrinkage or stretching of interatomic distances in the initial cubic perovskite structure. There were found two types of surface reconstruction: (1) breaking of Ti-O bonds with creating of Ti = O titanyl groups in outer surface; (2) inner surface folding due to Ti&ndash;O&ndash;Ti bending. Based on strain energy calculations the largest stability was found for (n,0) NTs with TiO2 outer shell.</p>
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