Vibrational properties of RbNd(WO4)2: high pressure Raman study, structural and phonon calculations.

RbNd(WO(4))(2) was investigated by high pressure Raman spectroscopy in the 0.1-12.3 GPa pressure interval. The assignment of modes was made based on lattice dynamics calculations and the results of these calculations helped us to also discuss the high pressure behavior of phonon spectra in this material. Our results show that a double oxygen bridge plays a fundamental role in the vibrational properties of this system. A density functional theory (DFT) calculation of hydrostatic pressure effects on RbNd(WO(4))(2) was performed in order to understand the effect of internal bond changes on the vibrational properties of RbNd(WO(4))(2). No pressure induced structural phase transition was observed in the Raman study at room temperature, and the DFT calculation (T = 0 K) is consistent with this result. The anomalous softening of the bridge stretching mode at 770 cm(-1) was attributed to the decrease of W-O1-W bond angle with increasing pressure.

Effect of U on the electronic properties of neodymium gallate (NdGaO3): theoretical and experimental studies.

We have performed a density functional calculation for the centrosymmetric neodymium gallate using a full-potential linear augmented plane wave method with the LDA and LDA+U exchange correlation. In particular, we explored the influence of U on the band dispersion and optical transitions. Our calculations show that U = 0.55 Ry gives the best agreement with our ellipsometry data taken in the VUV spectral range with a synchrotron source. Our LDA+U (U = 0.55) calculation shows that the valence band maximum (VBM) is located at T and the conduction band minimum (CBM) is located at the center of the Brillouin zone, resulting in a wide indirect energy band gap of about 3.8 eV in excellent agreement with our experiment. The partial density of states show that the upper valence band originates predominantly from Nd-f and O-p states, with a small admixture of Nd-s/p and Ga-p B-p states, while the lower conduction band prevailingly originates from the Nd-f and Nd-d terms with a small contribution of O-p-Ga-s/p states. The Nd-f states in the upper valence band and lower conduction band have a significant influence on the energy band gap dispersion which is illustrated by our calculations. The calculated frequency dependent optical properties show a small positive uniaxial anisotropy.