No Arabic abstract
In nanostructure electronic devices, it is well-known that the optical lattice waves in the constituent semiconductor crystals have to obey both mechanical and electrical boundary conditions at an interface. The theory of hybrid optical modes, established for cubic crystals, is here applied to hexagonal crystals. In general, the hybrid is a linear combination of a longitudinally-polarized (LO) mode, an interface mode (IF), and an interface TO mode. It is noted that the dielectric and elastic anisotropy of these crystals add significant complications to the assessment of the electro-phonon interaction. We point out that, where extreme accuracy is not needed, a cubic approximation is available. The crucial role of lattice dispersion is emphasised. In the extreme long-wavelength limit, where lattice dispersion is unimportant, the polar optical hybrid consists of an LO component plus an IF component only. In his case no fields are induced in the barrier, and there are no remote-phonon effects.
Structural phase transitions described by Mexican hat potentials should in principle exhibit aspects of Higgs and Goldstone physics. Here, we investigate the relationship between the phonons that soften at such structural phase transitions and the Higgs- and Goldstone-boson analogues associated with the crystallographic Mexican hat potential. We show that, with the exception of systems containing only one atom type, the usual Higgs and Goldstone modes are represented by a combination of several phonon modes, with the lowest energy phonons of the relevant symmetry having substantial contribution. Taking the hexagonal manganites as a model system, we identify these modes using Landau theory, and predict the temperature dependence of their frequencies using parameters obtained from density functional theory. Separately, we calculate the additional temperature dependence of all phonon mode frequencies arising from thermal expansion within the quasi-harmonic approximation. We predict that Higgs-mode softening will dominate the low-frequency vibrational spectrum of InMnO$_3$ between zero kelvin and room-temperature, whereas the behavior of ErMnO$_3$ will be dominated by lattice expansion effects. We present temperature-dependent Raman scattering data that support our predictions, in particular confirming the existence of the Higgs mode in InMnO$_3$.
Enhanced polarization conversion in reflection for the Otto and Kretschmann configurations is introduced as a new method for hybrid-mode spectroscopy. Polarization conversion in reflection appears when hybrid-modes are excited in a guiding structure composed of at least one anisotropic media. In contrast to a dark dip, in this case modes are associated to a peak in the converted reflectance spectrum, increasing the detection sensitivity and avoiding confusion with reflection dips associated with other processes as can be transmission.
We present a lumped model for the rotational modes induced by the rotational motion of individual scatterers in two-dimensional phononic crystals comprised of square arrays of solid cylindrical scatterers in solid hosts. The model provides a physical interpretation of the origin of the rotational modes, reveals the important role played by the rotational motion in the band structure, and reproduces the dispersion relations. The model increases the possibilities of wave manipulation in phononic crystals. In particular, expressions, derived from the model, for eigen-frequencies at high symmetry points unambiguously predict the presence of a new type of Dirac-like cone at the Brillouin center, which is found to be the result of accidental degeneracy of the rotational and dipolar modes.
Hexagonal BaTiO_3 undergoes a structural phase transition to an orthorhombic C222_1 phase at T_0 = 222 K. The transition is driven by a soft optical mode with E_2u symmetry whose couplings force the appearance of a spontaneous E_2g strain (improper ferroelastic character). Staying within the same E_2u subspace, the system could in principle settle into a second (not observed) orthorhombic phase (Cmc2_1). We have carried out a first-principles investigation of these questions, studying the structure of the existing C222_1 and the virtual Cmc2_1 phases, and describing the spontaneous E_2g strain in accord with the experimental observations. In addition, we show that the occurrence of C222_1 instead of Cmc2_1 cannot be explained by the E_2u soft modes themselves and, therefore, must be related to their couplings with secondary order parameters. A more detailed analysis proves that the E_2g strains do not account for the experimental preference.
The possibility of thermal excitation of intrinsic localized modes (ILMs) arising from anharmonicity in ionic perfect crystals is studied numerically for realistic model systems in one and three dimensions. Implications are discussed for an interesting high-temperature feature seen in earlier inelastic neutron scattering experiments on single crystal NaI. The general conclusion is that ILM formation energies are far too large for thermal excitation of ILMs to account for the observed feature in a pure crystal.