相关论文: Electronic correlations in the semiconducting half…

Polycrystalline samples of the half-metallic ferromagnet Heusler compound Co$_2$TiSn have been prepared and studied using bulk techniques (X-ray diffraction and magnetization) as well as local probes ($^{119}$Sn M\"ossbauer spectroscopy and…

We report calculations of the electronic structure of CaB$_6$ using the weighted density approximation (WDA) to density functional theory. We find a semiconducting band structure with a sizable gap, in contrast to local density…

Substitution of Sb in FeSb$_2$ by less than 0.5% of Te induces a transition from a correlated semiconductor to an unconventional metal with large effective charge carrier mass $m^*$. Spanning the entire range of the semiconductor-metal…

We systematically investigate the topological band structures of half-Heusler compounds using first-principles calculations. The modified Becke-Johnson exchange potential together with local density approximation for the correlation…

We report a detailed ab initio study of two superlattice heterostructures, one component of which is a unit cell of CuPt ordered InSb_(0.5)As_(0.5). This alloy part of the heterostructures is a topological semimetal. The other component of…

Using first-principles calculations, we investigate the band structures of a series of quaternary LiMgPdSn-type Heusler compounds. Our calculation results show that five compounds CoFeMnSi, CoFeCrAl, CoMnCrSi, CoFeVSi and FeMnCrSb possess…

Electronic correlations in the Fe-pnictide BaFe2As2 are explored within LDA+DMFT, the combination of density functional theory with dynamical mean-field theory. While the correlated band structure is substantially renormalized there is only…

Intermetallic Heusler alloys are amongst the most attractive half-metallic systems due to the high Curie temperatures and the structural similarity to the binary semiconductors. In this review we present an overview of the basic electronic…

We present state-of-the-art electronic structure calculations for the Co$_2$MnSn full-Heusler alloy. We show that in its bulk form it is a half-metallic ferromagnet with the Fermi level being located within a tiny gap of the minority-spin…

This study presents a refined approach to computing the electronic structure of indium antimonide (InSb) using advanced \textit{ab initio} techniques with the In and Sb $4d^{10}$ semicore electrons included in the valence states. These…

To clarify the nature of correlations in Hund metals and its relationship with Mott physics we analyze the electronic correlations in multiorbital systems as a function of intraorbital interaction U, Hund's coupling JH and electronic…

The electronic band structure of complex nanostructured semiconductors has a considerable effect on the final electronic and optical properties of the material and, ultimately, on the functionality of the devices incorporating them. Valence…

We have performed extensive density matrix renormalization group (DMRG) studies of the Hubbard model on a honeycomb ladder. The band structure (with Hubbard U=0) exhibits an unusual quadratic band touching at half filling, which is…

The correlated 3d sulphide BaVS_3 is a most interesting compound because of the apparent coexistence of one-dimensional and three-dimensional properties. Our experiments explain this puzzle and shed new light on its electronic structure.…

Despite the large number of theoretical III-V semiconductor studies reported every year, our atomistic understanding is still limited. The limitations of the theoretical approaches to yield accurate structural and electronic properties on…

Metallic behavior of band-insulator/ Mott-insulator interfaces was observed in artificial perovskite superlattices such as in nanoscale SrTiO3/LaTiO3 multilayers. Applying a semiclassical perspective to the parallel electronic transport we…

We have investigated the electronic structures of newly discovered superconductor FeSe1-x by bulk-sensitive photoemission spectroscopy (PES). The large Fe 3d spectral weight is located in the vicinity of the Fermi level (EF) and it…

Van der Waals semiconducting magnets exhibit a cornucopia of physical phenomena originating from the interplay of their semiconducting and magnetic properties. However, a comprehensive understanding of how semiconducting processes and…

We investigate the normal state of the '11' iron-based superconductor FeSe0.42Te0.58 by angle resolved photoemission. Our data reveal a highly renormalized quasiparticle dispersion characteristic of a strongly correlated metal. We find…

Several experiments have been performed on 1T-TiSe2 in order to identify whether the electronic structure is semimetallic or semiconducting without reaching a consensus. In this paper, we theoretically study the impact of electron-hole and…