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Structural Parameters and Electronic Structure of Monolayers of Transition Metal Dichalcogenides from Ab Initio Calculations

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Woźniak T., Scharoch P., Winiarski M.
Acta Physica Polonica A
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2016
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vol. 129
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issue 1a
A-56-A-58
EN
Structural and electronic properties of the 2H-MX₂ (M = Mo, W; X = S, Se, Te) monolayers are investigated in terms of density functional theory methods. A comparison of structural parameters, energy gaps and spin-orbit coupling driven splittings obtained with different pseudopotential methods and various parametrization of exchange-correlation functional is presented.
2
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Study of Spin-Orbit Coupling Effect on Bismuth (111) Bilayer

100%
Bieniek M., Woźniak T., Potasz P.
Acta Physica Polonica A
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2016
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vol. 130
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issue 2
609-612
EN
Band inversion process in Bi(111) bilayer is studied using many-orbital tight-binding model, supported by the density-functional theory calculations, with a controllable spin-orbit coupling constant in tight-binding model. This effect is important in order to verify a topological nature of this material. We show that after closing of the energy gap leading to crossing of the valence and conduction bands, the second band inversion occurs within a valence band. We analyze orbital composition and spin textures of bands within different regimes. Around a Γ point, all spins align in one direction before the first band inversion. Moreover, a change of signs for some spin components after a band inversion is noticed. After the second band inversion, a significant change of orbital contribution of the top of the valence band is observed.
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Enhanced Photonic Band Gaps of Periodic Dielectric Structures Composed of Double Cylindrical Rods

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Woźniak T., Krawczyk M., Puszkarski H.
Acta Physica Polonica A
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2001
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vol. 99
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issue 5
611-625
EN
On the basis of Maradudin and McGurn's model we investigate the spectral properties of a two-dimensional photonic crystal, consisting of cylindrical rods disposed periodically throughout a dielectric matrix (the crystal is limited by two surfaces perpendicular to the axes of the rods). The model is supplemented by a new structural element in the form of dielectric rods (also cylindrical in shape) disposed coaxially within the original rods. The centers of both kinds of rods overlap forming a two-dimensional rectangular lattice in the plane parallel to the surface. Thus, the object of our study is a Maradudin-McGurn's model in which the individual rods are replaced by coaxial double rods. For this modified model we search for the optimal set of structural parameter values for which the forbidden energy gaps become greatest, giving especial attention to the role played by the additional inner rods in the emergence of gaps. We arrive at the conclusion that the condition for the opening of absolutely forbidden gaps become more favourable in a photonic crystal with double rods compared with those required in a crystal with simple rods.
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