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First-principles LCAO study of phonons in NiWO4

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Kuzmin A., Kalinko A., Evarestov R.
Open Physics
|
2011
|
vol. 9
|
issue 2
502-509
EN
The electronic, structural and phonon properties of antiferromagnetic wolframite-type NiWO4 have been studied using first-principles spin-polarized LCAO calculations based on the hybrid Hartree-Fock (HF)/density functional (DFT) scheme. The influence of different percentages of HF contribution, i.e. different correlation strength, on the structure and phonon frequencies has been investigated and compared with the available experimental data.
2
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Symmetry and models of single-walled TiO2 nanotubes with rectangular morphology

100%
Evarestov R., Zhukovskii Y., Bandura A., Piskunov S.
Open Physics
|
2011
|
vol. 9
|
issue 2
492-501
EN
The formalism of line symmetry groups for one-periodic (1D) nanostructures with rotohelical symmetry has been applied for symmetry analysis of single-walled titania nanotubes (SW TiO2 NTs) formed by rolling up the stoichiometric two-periodic (2D) slabs of anatase structure. Either six- or twelve-layer (101) slabs have been cut from TiO2 crystal in a stable anatase phase. After structural optimization, the latter keeps the centered rectangular symmetry of initial slab slightly compressed along a direction coincided with large sides of elemental rectangles. We have considered two sets of SW TiO2 NTs with optimized six- and twelve-layer structures, which possess chiralities (−n, n) and (n, n) of anatase nanotubes. To analyze the structural and electronic properties of titania slabs and nanotubes, we have performed their ab initio LCAO calculations, using the hybrid Hartree-Fock/Kohn-Sham exchange-correlation functional PBE0. The band gaps (Δɛ gap) and strain energies (E strain) of six-layer nanotubes have been computed and analyzed as functions of NT diameter (D NT). As to models of 12-layer SW TiO2 NTs of both chiralities, their optimization results in structural exfoliation, i.e., the multi-walled structure should be rather formed in nanotubes with such a number of atomic layers.
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