Non adiabatic phonon · Non adiabatic vibrational spectra from first principles

Non adiabatic vibrational spectra from first principles

We have been able to investigate and characterize a large set of crystalline materials and in particular focusing on the thermal properties of those. We have studied materials where large anharmonic effects are important and mostly they are responsible for the low thermal conductivity. Such property becomes relevant when a thermoelectric material is search for. We have generalized those effects to materials with different chemical composition as well as different crystal structure. This should enhance our experience to design materials with thermal properties out of normal and to understand the basic physics behind such phenomena. Up to know, most of our calculations have refer to three-dimensional crystalline structures, we know plan to continue using the same approach but now for two-dimensional materials, where the confinement and localization of states is going to be important. We will also plan to finish the implementation of Wannier functions on top of ELK, allowing users to make use of such approach. This will allow us to go back and revise some of the specific objectives proposed in the original research work and approach again but now with a denser grid in reciprocal space. In general the number of publications during the last year was outstanding (more than 12 publications, with one in Science). Those publications are the conclusion of many different new projects generated with European groups, where the main purpose is to identify novel properties in crystal materials. Different fields were study, even though with the common ground to be investigated by using theoretically thermal properties. One very interesting outcome of the support obtained from this award has been to strength out a lot of collaborations with European scientists, which we expect to formalize in the next few months by reporting our research and looking for additional support to help out with the networking. Even though, the number of publications obtained during the course of this project is rather good, we need to improve the quality of those. At least one paper has been published in Science and one in Physical Review letter but we expect to have a more continuous presence in those journals. We have to acknowledge the support received from the IIF Marie Curie actions, without it, we would not be able to engage with so many different European scientists. The results obtained up to now are very encouraging and we hope the impact of the network can be evaluated in the years to come.

Data: CORDIS, © European Union