In this talk, I will discuss how a delicate interplay of correlation effects can explain the strikingly different spectroscopic properties of the chemically similar compounds NaOsO3 and LiOsO3. In particular, our first-principle many-body analysis (based on DFT+ DMFT) demonstrates that the physics of the high-temperature paramagnetic phases of these two 5d transition metal oxides is controlled by the presence of an adjacent Hund’s-Mott insulating phase. Minor differences between the materials result in a tremendously sharp change of the electronic mobility, hence explaining the untypically different high-temperature properties.
At the same time, while the (sizable) spin-orbit coupling (SOC) does not affect significantly the paramagnetic properties, our preliminary many-body calculations including SOC show that its role could be indeed crucial, in the low-temperature regimes, to explain the qualitatively different magnetic behavior of the two materials.
Host: Evgeny Gorelov