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Higher superconducting critical temperature and large-area epsilon-near-zero interfaces are two long-standing goals of Condensed Matter Physics and Optics. Motivated by the recent advancements of experimental interests on metallic…
We present a framework for quantifying the uncertainty that results from the choice of exchange-correlation (XC) functional in predictions of phonon properties and thermal conductivity that use density functional theory (DFT) to calculate…
We report a detailed theoretical study of the structural, vibrational, and optical properties of solid nitromethane using first principles density functional calculations. The ground state properties were calculated using a plane wave…
The lattice parameters, lattice stability and phonon dispersion curves of five proposed phases of Ti: alpha, beta, gamma, delta and omega are investigated within DFT. It is found that the sequence of high pressure phases at zero temperature…
Ultrafast spectroscopies can access the dynamics of electrons and nuclei at short timescales, shedding light on nonequilibrium phenomena in materials. However, development of accurate calculations to interpret these experiments has lagged…
We have studied the phonon density of states (PDOS) in LaFeAsO1-xFx with inelastic neutron scattering methods. The PDOS of the parent compound(x=0) is very similar to the PDOS of samples optimally doped with fluorine to achieve the maximum…
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…
Density-functional theory (DFT) has become the workhorse of modern computational chemistry, with dispersion corrections such as the exchange-hole dipole moment (XDM) model playing a key role in high-accuracy modelling of large-scale…
Using a computationally inexpensive frozen phonon approach we have developed a technique which can be used to screen large unit cell materials and systems for enhanced superconducting critical temperatures. The method requires only density…
We formulate an ab initio downfolding scheme for electron-phonon coupled systems. In this scheme, we calculate partially renormalized phonon frequencies and electron-phonon coupling, which include the screening effects of high-energy…
We present a model of the lattice dynamics of the rare earth titanate pyrochlores R2Ti2O7 (R=Tb, Dy, Ho), which are important materials in the study of frustrated magnetism. The phonon modes are obtained by density functional calculations,…
Information over the phonon band structure is crucial to predicting many thermodynamic properties of materials, such as thermal transport coefficients. Highly accurate phonon dispersion curves can be, in principle, calculated in the…
We report measurements of phonon dispersion in CaC$_6$ using inelastic X-ray and neutron scattering. We find good overall agreement, particularly in the 50 meV energy region, between experimental data and first-principles…
We report the development of a forcefield capable of reproducing accurate lattice dynamics of metal-organic frameworks. Phonon spectra, thermodynamic and mechanical properties, such as free energies, heat capacities and bulk moduli, are…
Temperature dependent inelastic neutron-scattering measurements of the generalized phonon density-of-states for superconducting MgCNi_3, T_c=8 K, give evidence for a soft-mode behavior of low-frequency Ni phonon modes. Results are compared…
The giant dipole resonance's (GDR) width and shape at finite temperature and angular momentum are described within the phonon damping model (PDM), which predicts an overall increase in the GDR's total width at low and moderate temperature…
We report an innovative high pressure method combining the diamond anvil cell device with the technique of picosecond ultrasonics. Such an approach allows to accurately measure sound velocity and attenuation of solids and liquids under…
The phonon and electronic properties, the Eliashberg function and the temperature dependence of resistance of electride Ca2N are investigated by the DFT-LDA plane-wave method. The phonon dispersion, the partial phonon density of states and…
Since it is now possible to record vibrational spectra at nanometer scales in the electron microscope it is of interest to explore whether defects such as dislocations or grain boundaries will result in measurable changes of the spectra.…
The elastodynamic response of finite 3D phononic structures is analyzed by means of comparing experimental findings obtained through a laser Doppler vibrometry-based methodology and theoretical computations performed with the…