Physics, Chemistry and Applications of Nanostructures 2013
DOI: 10.1142/9789814460187_0003
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Symmetry and Calculations of Nanotubes and Nanowires Based on Rutile and Perovskite Structures

Abstract: The formalism of line groups is used to analyze the symmetry of nanowires and nanotubes based on rutile TiO 2 and perovskite BaTiO 3 . The results of first-principles calculations of these nanostructures are presented and discussed. It is shown that TiO 2 based nanowires are more stable than BaTiO 3 -based ones, whereas the latter are more stable than BaTiO 3 -based nanotubes with the equal number of formula units per monoperiodic unit cell.

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Cited by 2 publications
(2 citation statements)
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“…These problems have been taken care of in the modern hybrid DFT calculations such as LDA + U, GW, etc, but which method is most reliable for the rest of the band structure is an open question. For a more extensive discussion see, for example, Evarestov [139].…”
Section: Electronic Structurementioning
confidence: 99%
“…These problems have been taken care of in the modern hybrid DFT calculations such as LDA + U, GW, etc, but which method is most reliable for the rest of the band structure is an open question. For a more extensive discussion see, for example, Evarestov [139].…”
Section: Electronic Structurementioning
confidence: 99%
“…It is well established that the symmetry properties of nanotubes (NTs) and related nano-structures are described using line groups [14,[20][21][22]]. As a specific example of application of group theoretical approach developed in the present work, we will consider spin splitting in cobalt oxide NTs and will analyze it using the appropriate magnetic line groups.…”
Section: Introductionmentioning
confidence: 99%