Topological transitions of the Fermi surface of osmium under pressure: an LDA plus DMFT study

The influence of pressure on the electronic structure of Os has attracted substantial attention recently due to reports on isostructural electronic transitions in this metal. Here, we theoretically investigate the Fermi surface of Os from ambient to high pressure, using density functional theory combined with dynamical mean field theory. Weprovide a detailed discussion of the calculated Fermi surface and its dependence on the level of theory used for the treatment of the electron-electron interactions. Although we confirm that Os can be classified as weakly correlated metal, the inclusion of local quantum fluctuations between 5d electrons beyond the local density approximation explains the most recent experimental reports regarding the occurrence of electronic topological transitions in Os.Funding Agencies|Swedish Foundation for Strategic Research SSF (SRL) [10-0026]; Swedish Research Council (VR) grant [2015-04391]; Knut and Alice Wallenberg Foundation [2014-2019]; Swedish Government Strategic Research Area SeRC; Swedish Government Strategic Research Area in Materials Science on Functional Materials at Linkoping University (Faculty Grant SFOMatLiU) [2009 00971]; Ministry of Education and Science of the Russian Federation of NUST MISIS [K2-2016-013]; PHD DALEN Project [26228RM]; Swedish National Infrastructure for Computing (SNIC)