Using density functional theory based calculations, we show that the correlated mixed-valent compound SmO is a 3D strongly topological semi-metal as a result of a 4$f$-5$d$ band inversion at the X point. The [001] surface Bloch spectral density revea
ls two weakly interacting Dirac cones that are quasi-degenerate at the M_bar-point and another single Dirac cone at the Gamma_bar-point. We also show that the topological non-triviality in SmO is very robust and prevails for a wide range of lattice parameters, making it an ideal candidate to investigate topological nontrivial correlated flat bands in thin-film form. Moreover, the electron filling is tunable by strain. In addition, we find conditions for which the inversion is of the 4f-6s type, making SmO to be a rather unique system. The similarities of the crystal symmetry and the lattice constant of SmO to the well studied ferromagnetic semiconductor EuO, makes SmO/EuO thin film interfaces an excellent contender towards realizing the quantum anomalous Hall effect in a strongly correlated electron system.
Recently, we reported [M. Wagner et al., J. Mater. Res. 26, 1886 (2011)] transport measurements on the semiconducting intermetallic system RuIn3 and its substitution derivatives RuIn_{3-x}A_{x} (A = Sn, Zn). Higher values of the thermoelectric figure
of merit (zT = 0.45) compared to the parent compound were achieved by chemical substitution. Here, using density functional theory based calculations, we report on the microscopic picture behind the measured phenomenon. We show in detail that the electronic structure of the substitution variants of the intermetallic system RuIn_{3-x}A_{x} (A = Sn, Zn) changes in a rigid-band like fashion. This behavior makes possible the fine tuning of the substitution concentration to take advantage of the sharp peak-like features in the density of states of the semiconducting parent compound. Trends in the transport properties calculated using the semi-classical Boltzmann transport equations within the constant scattering time approximation are in good agreement with the former experimental results for RuIn_{3-x}Sn_{x}. Based on the calculated thermopower for the p-doped systems, we reinvestigated the Zn-substituted derivative and obtained ZnO-free RuIn_{3-x}Zn_{x}. The new experimental results are consistent with the calculated trend in thermopower and yield large zT value of 0.8.
