We apply the finite-temperature variational cluster approach to a strongly correlated and spin-orbit coupled model for four electrons (i.e., two holes) in ${t}_{2g}$ subshell. focus on parameters suitable antiferromagnetic Mott insulators, particular, ${\mathrm{Ca}}_{2}{\mathrm{RuO}}_{4}$, identify crossover from low-temperature regime, where coupling is essential, high-temperature regime it le...

The electronic structure of the cation of [Fe(ptz)(6)](BF(4))(2), a prototype of a class of complexes that display light-induced excited-state spin trapping (LIESST), has been investigated by time-independent and time-dependent density-functional theories. The density of states of the singlet ground state reveals that the highest occupied orbitals are metal centered and give rise to a low spin ...

The tensor analyzing power T20 and the polarization transfer coefficients κ0(= 3 2 K y ) and K xz are investigated for dp backward elastic scattering by the invariant-amplitude method. Discrepancies between the conventional calculations and the experimental data on T20 and κ0 at high and intermediate energies are mostly dissolved by including imaginary parts in the amplitudes. The quantity K xz...

Unlike charge and spin, the orbital degree of freedom of electrons in transition metal oxides is difficult to detect. We present a theoretical study of a new detection method in metallic orbitally active systems by analyzing the quasiparticle scattering interference (QPI) pattern of the spectroscopic imaging scanning tunneling spectroscopy, which is sensitive to orbital structures and orbital o...

Theoretical predictions show that depending on the populations of the Fe 3d xy , 3d xz , and 3d yz orbitals two possible quintet states can exist for the high-spin state of the photoswitchable model system [Fe(terpy)2]2+. The differences in the structure and molecular properties of these 5B2 and 5E quintets are very small and pose a substantial challenge for experiments to resolve them. Yet for...

We report inelastic light scattering studies on Ca(Fe0.97Co0.03)2As2 in a wide spectral range of 120-5200 cm( - 1) from 5 to 300 K, covering the tetragonal to orthorhombic structural transition as well as magnetic transition at Tsm ~ 160 K. The mode frequencies of two first-order Raman modes B1g and Eg, both involving the displacement of Fe atoms, show a sharp increase below Tsm. Concomitantly,...

tmuwv xzy7v yJ{fu |J}2|j~9JyJxz€‚zƒ[„]… yjxO†-€){f‡?y;ˆ%u xz€)}- „‰yjz€‚… {‹Š-{f€9}-^‡?~)Š[{1Œ zuxz€9}-0yj…&{fŠ-Ž[{fu!UŠ[u }[‡?u?{?O‘’}byJŠ-xGv xzu?ˆ“€)y7Š[{‹|Jv[v xzy%|j‡ƒ3”3•&uw•&u xzu {fŠ-‡?‡?u?{f{1…qŠ[~ €)}–JŠ[€9†-€)}- „‰yJz€‚…^† €9{f‡ yjˆ7u xf—˜ŽU—™{z|J„‰v-~)€9}- {fŠ[Ž-{fu Œ UŠ-u?}[‡?u {G|J}[†2€)}[v-Š-fz€)}[^zƒ[u „šzy›|j}mu œ €){1z€)}[_„‰yJz€‚…F† €){f‡?y;ˆ%u xf— zy...

The perovskite ${\mathrm{SrRuO}}_{3}$ is a prototypical itinerant ferromagnet which allows interface engineering of its electronic and magnetic properties. We report the synthesis investigation atomically flat artificial multilayers with spin-orbit semimetal ${\mathrm{SrIrO}}_{3}$ in combination band-structure calculations Hubbard $U$ term topological analysis. latter reveal an reconstruction e...