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Register a new userDipole-active optical phonons in YTiO_3: ellipsometry study and lattice-dynamics calculations
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The anisotropic complex dielectric response was accurately extracted from spectroscopic ellipsometry measurements at phonon frequencies for the three principal crystallographic directions of an orthorhombic (Pbnm) YTiO_3 single crystal. We identify all twenty five infrared-active phonon modes allowed by symmetry, 7B_1u, 9B_2u, and 9B_3u, polarized along the c-, b-, and a-axis, respectively. From a classical dispersion analysis of the complex dielectric functions tildeepsilon(omega) and their inverses -1/tildeepsilon(omega) we define the resonant frequencies, widths, and oscillator strengths of the transverse (TO) and longitudinal (LO) phonon modes. We calculate eigenfrequencies and eigenvectors of B_1u, B_2u, and B_3u normal modes and suggest assignments of the TO phonon modes observed in our ellipsometry spectra by comparing their frequencies and oscillator strengths with those resulting from the present lattice-dynamics study. Based on these assignments, we estimate dynamical effective charges of the atoms in the YTiO_3 lattice. We find that, in general, the dynamical effective charges in YTiO_3 lattice are typical for a family of perovskite oxides. By contrast to a ferroelectric BaTiO_3, the dynamical effective charge of oxygen related to a displacement along the c-axis does not show the anomalously large value. At the same time, the dynamical effective charges of Y and ab-plane oxygen exhibit anisotropy, indicating strong hybridization along the a-axis.
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We have studied the temperature dependence of spectroscopic ellipsometry spectra of an electrically insulating, nearly stoichiometric YTiO_3 single crystal with ferromagnetic Curie temperature T_C = 30 K. The optical response exhibits a weak but noticeable anisotropy. Using a classical dispersion analysis, we identify three low-energy optical bands at 2.0, 2.9, and 3.7 eV. Although the optical conductivity spectra are only weakly temperature dependent below 300 K, we are able to distinguish high- and low-temperature regimes with a distinct crossover point around 100 K. The low-temperature regime in the optical response coincides with the temperature range in which significant deviations from Curie-Weiss mean field behavior are observed in the magnetization. Using an analysis based on a simple superexchange model, the spectral weight rearrangement can be attributed to intersite d_i^1d_j^1 longrightarrow d_i^2d_j^0 optical transitions. In particular, Kramers-Kronig consistent changes in optical spectra around 2.9 eV can be associated with the high-spin-state (^3T_1) optical transition. This indicates that other mechanisms, such as weakly dipole-allowed p-d transitions and/or exciton-polaron excitations, can contribute significantly to the optical band at 2 eV. The recorded optical spectral weight gain of 2.9 eV optical band is significantly suppressed and anisotropic, which we associate with complex spin-orbit-lattice phenomena near ferromagnetic ordering temperature in YTiO_3.
We report on the optical excitation spectra in Sr$_2$VO$_4$. The phonon modes are assigned and their evolution with temperature is discussed in the frame of the different phase transitions crossed upon cooling. Besides the expected infrared-active phonons we observe two additional excitations at about 290 cm$^{-1}$ and 840 cm$^{-1}$ which could correspond to electronic transitions of the V$^{4+}$ ions. Our experimental results are discussed in the context of recent experimental and theoretical studies of this material with a unique spin-orbital ground state.
We introduce a new linear response method to study the lattice dynamics of materials with strong correlations. It is based on a combination of dynamical mean field theory of strongly correlated electrons and the local density functional theory of electronic structure of solids. We apply the method to study the phonon dispersions of a prototype Mott insulator NiO. Our results show overall much better agreement with experiment than the corresponding local density predictions.
We develop a theoretical description of the Raman spectroscopy in the spin-phonon coupled Kitaev system and show that it can provide intriguing observable signatures of fractionalized excitations characteristic of the underlying spin liquid phase. In particular, we obtain the explicit form of the phonon modes and construct the coupling Hamiltonians based on $D_{3d}$ symmetry. We then systematically compute the Raman intensity and show that the spin-phonon coupling renormalizes phonon propagators and generates the salient Fano linshape. We find that the temperature evolution of the Fano lineshape displays two crossovers, and the low temperature crossover shows pronounced magnetic field dependence. We thus identify the observable effect of the Majorana fermions and the $Z_2$ gauge fluxes encoded in the Fano lineshape. Our results explain several phonon Raman scattering experiments in the candidate material $alpha$-RuCl$_3$.
The reflectivity of single-crystalline CoO has been studied by optical spectroscopy for wave numbers ranging from 100 to 28,000wn and for temperatures 8 $< T <$ 325 K@. A splitting of the cubic IR-active phonon mode on passing the antiferromagnetic phase transition at $T_N$ = 289 K has been observed. At low temperatures the splitting amounts to 15.0wn. In addition, we studied the splitting of the cubic crystal field ground state of the Co$^{2+}$ ions due to spin-orbit coupling, a tetragonal crystal field, and exchange interaction. Below $T_N$, magnetic dipole transitions between the exchange-split levels are identified and the energy-level scheme can be well described with a spin-orbit coupling $lambda = 151.1wn$, an exchange constant $J = 17.5wn$, and a tetragonal crystal-field parameter $D = -47.8wn$. Already in the paramagnetic state electric quadrupole transitions between the spin-orbit split level have been observed. At high frequencies, two electronic levels of the crystal-field-split $d$-manifold were identified at 8,000 and 18,500wn.
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