for the lattice constants i.e. 11 C , 12 C , 44 C , 44 12 C C − , 44 12 C C and bulk modulus B obtained using the Hartree (H) local field correction function has higher values in comparison with the results obtained for the same properties using Ichimaru-Utsumi (IU) local field correction function. The results for the Shear modulus ( C ′ ), deviation from Cauchy’s relation, Poisson’s ratio σ , ...

Transition metal trichalcogenides form a class of layered materials with strong in-plane anisotropy. For example, titanium trisulfide (TiS3) whiskers are made out of weakly interacting TiS3 layers, where each layer is made of weakly interacting quasi-one-dimensional chains extending along the b axis. Here we establish the unusual vibrational properties of TiS3 both experimentally and theoretica...

Kagome lattices are structures possessing fascinating magnetic and vibrational properties, but in spite of a large body of theoretical work, experimental realizations and investigations of their dynamics are scarce. Using a combination of Raman spectroscopy and density functional theory calculations, we study the vibrational properties of two-dimensional silica (2D-SiO2), which has a kagome lat...

[1] The vibrational properties of Mg2SiO4 wadsleyite have been calculated over a wide pressure range using density functional perturbation theory (DFPT). Both the normal mode frequencies and their volume dependences are consistent with the available Raman and infrared data. We provide detailed information about vibrational properties that are still not experimentally available. The vibrational ...

The optical and material properties of negatively charged nitrogen–vacancy (NV) centres in diamond make them attractive for applications ranging from quantum information to electromagnetic sensing. These properties are strongly dependent on the vibrational manifold associated with the centre, which determines phenomena associated with decoherence, relaxation and spin–orbit coupling. Despite its...

A theory for the microscopic structure and the vibrational properties of soft sphere glass at finite temperature is presented. With an effective potential, derived here, the phase diagram and vibrational properties are worked out around the Maxwell critical point at zero temperature T and pressure p. Variational arguments and effective medium theory identically predict a non-trivial temperature...

We have performed first-principles calculations to investigate the behavior of the hydrogen bond in δ-AlOOH under pressure. The highest OH-stretching A1 and B2 mode frequencies decrease under pressure leading to hydrogen bond symmetrization. After hydrogen bond symmetrization, the corresponding frequencies gradually increase. This softening and subsequent hardening of the OH bonds is a good spe...