Related papers: Combined first-principles and EXAFS study of struc…

Cuprates are promising candidates for study in developing higher temperature superconductors. A thorough understanding of a material's phonon modes enables further investigation of its emergent properties, however, no complete reference of…

We have performed a first-principles study of the structural and vibrational properties of the three low-pressure (cubic, tetragonal, and especially monoclinic) phases of ZrO2, with special attention to the computation of the zone-center…

The polarized Raman spectra of layered ruthenates of the Srn+1RunO3n+1 (n=1,2,3) Ruddlesden-Popper series were measured between 10 and 300 K. The phonon spectra of Sr3Ru2O7 and Sr4Ru3O10 confirmed earlier reports for correlated rotations of…

We have recently predicted and subsequently verified experimentally by specific heat measurements that EuTiO3 undergoes a structural phase transition at elevated temperature TS = 282 K. The origin of the phase transition has been attributed…

Using density functional theory (DFT) and density functional perturbation theory (DFPT), the band structure, phonon dispersion and electron phonon coupling matrix were calculated for silicon (Si), diamond and cubic boron nitride (cBN). From…

Temperature dependence of longitudinal optical phonons with oxygen character was measured in La1-xSrxMnO3 (x=0.2, 0.3) by inelastic neutron scattering in the (1 0 0) cubic direction. The zone center mode intensity is consistent with the…

First-principles calculations were performed to investigate the ferroelectric properties of barium titanate and bismuth ferrite, as well as phonon dispersion of BaTiO3, using density functional theory and density functional perturbation…

Properties of (BaTiO$_3$)$_1$/(BaZrO$_3$)$_n$ ferroelectric superlattices (SLs) with $n = {}$1--7 grown in the [001] direction are calculated from first principles within the density functional theory. It is revealed that the…

Materials which possess coupling between different degrees of freedom such as charge, spin, orbital and lattice are of tremendous interest due to their potential for device applications. It has been recently realized that some of manganite…

The full phonon dispersion relations of lead titanate and lead zirconate in the cubic perovskite structure are computed using first-principles variational density-functional perturbation theory, with ab initio pseudopotentials and a…

Structural, vibrational and dielectric properties of (Pb1-xBix)(Ti1-xMnx)O3 (PBTM) (0 x 0.50) polycrystalline ceramics have been examined as a function of temperature. Synchrotron-based powder x-ray diffraction was employed to confirm phase…

Experimental phonon imaging in diamond anvils cell is demonstrated to be an adequate tool to extract the complete set of elastic constants of single-crystalline silicon up to the ZB$\rightarrow \beta-$Sn transition (10 GPa). Contrary to…

Cubic perovskite oxides are emerging high-mobility transparent conducting oxides (TCOs), but Ge-based TCOs had not been known until the discovery of metastable cubic SrGeO$_3$. $0.5 \times 0.4 \times 0.2$-mm$^3$ large single crystals of the…

Using first-principles calculations based on a variational density functional perturbation theory, we investigate the lattice dynamics of solid solutions of barium and strontium titanates. Averaging the information available for the related…

The interplay between different degrees of freedom such as charge, spin, orbital, and lattice has received a great deal of interest due to its potential to engineer materials properties and their functionalities for device applications. In…

We have carried out an extensive phonon study on multiferroic GaFeO3 to elucidate its dynamical behavior. Inelastic neutron scattering measurements are performed over a wide temperature range, 150 to 1198 K. First principles lattice…

Using first-principles calculations, the phonon frequencies at the $\Gamma$ point and the dielectric tensor are determined and analysed for the cubic and rhombohedral phases of BaTiO$_{3}$. The dipole-dipole interaction is then separated…

First-principles molecular dynamics simulations have been employed to analyze the proton diffusion in cubic BaZrO3 perovskite at 1300K, and a non-linear effect of an applied isometric strain of 2% on the lattice parameter has been observed.…

The intermediate valence (IV) compound YbAl$_3$ exhibits nonintegral valence (Yb 4$f^{14-n_f}$ (5d6s)$^z$ where z = 2+n$_f$ = 2.75) in a moderately heavy (m* = 20-30me) ground state with a large Kondo temperature (T$_K$ ~ 500-600K). We have…

This is a representation of the first Raman and IR / FIR spectra for orthorhombic copper polysilicate, CuSiO3, measured at room temperature on polycrystalline samples and a comparison of the optical phonons with those observed for the…