Phonon spectrum of YH3:: Evidence for a broken symmetry structure -: art. no. 100301

Total-energy calculations for YH3 indicate that small symmetry-breaking hydrogen displacements can lower the total energy of the structure deduced from neutron powder diffraction (NPD) experiments on YD3. However, such displacements were not observed in subsequent low-temperature NPD experiments. Here we present the results of parameter-free lattice dynamics calculations for YH3. Comparison of the theoretical vibrational densities of states calculated for the HoD3 and broken-symmetry structures with the recently reported experimental spectrum determined by inelastic neutron scattering yields evidence that symmetry lowering has in fact been seen.