Ab initio study of correlated transition-metal and rare-earth compounds


SNIC 2016/1-514


SNAC Medium

Principal Investigator:

Leonid Pourovskii


Linköpings universitet

Start Date:


End Date:


Primary Classification:

10304: Den kondenserade materiens fysik




This project will be continuation of the work carried out under snic 001-11-125, snic 001-12-160, snic 001/12-195, snic 2013/1-226, snic 2014/1-327 and snic 2015/1-409 in investigating properties of correlated transition-metal and rare-earth-based compounds with an advanced first-principles theoretical method based on the dynamical mean-field theory (DMFT). In the framework of those projects we have calculated properties of different phases of iron, transition-metal compounds and heavy-fermion materials. In particular, this study has resulted in several publication during 2016, namely, on the impact of correlation effects on the vacancy-formation energy in Fe (Delange et al. Phys. Rev. B 94, 100102(R)), on a pressure-induced magnetic-moment collaps in transition-metal monoxides (Leonov et. al. Phys. Rev. B 94, 155135), and on inter-site exchange interactions in transition-metal fluorides (Pourovskii Phys. Rev. B 94, 115117 ). In the framework of the present project we plan to continue and extend this work. In particular, we are planning to finish the study of iron-rich bcc Fe-Mn alloys started in 2016. Another part of this project will be aimed at evaluating elastic properties of hcp-Fe at the condition of the inner Earth's core. The electron-electron contribution to its electrical and thermal resistivity is also going to be evaluated. We are also planning to calculate the phase diagram of rare-earth nickelates RNiO3, R=La...Lu in particular, the stability of its insulating phase as a function of rare-earth ion substitution. Finally, the magnetic properties of TM-monoxides MO, M=Mn,Fe,Co,Ni will be evaluated within the dynamical mean-field theory using a direct quantum Monte-Carlo calculations as well as a perturbative approach of Pourovskii PRB 94, 115117.