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Kagome materials exhibit many novel phenomena emerging from the interplay between lattice geometry, electronic structure, and topology. A prime example is the vanadium-based kagome materials AV3Sb5 (A = K, Rb, and Cs) with superconductivity…
We investigate systematically the bulk and surface electronic structure of the candidate nodal-line semimetal CaAgAs by angle resolved photoemission spectroscopy and density functional calculations. We observed a metallic, linear,…
Polar surface and interface play a pivotal role for realizing exotic properties of materials, and a search for such polar states is of crucial importance for expanding materials' functionality. Here we report micro-focused angle-resolved…
Electronic structures of three superconducting rare-earth iron silicides (Lu;Y;Sc)2Fe3Si5 and non-superconducting Lu2Ru3Si5, adopting a tetragonal crystal structure (P4/mnc), have been calculated employing the full-potential local-orbital…
Halide perovskites are a promising class of materials for optoelectronic applications, due to their excellent optoelectronic performance. However, they suffer several dynamical degradation problems, the characterization of which is…
Experimental measurements clearly reveal the presence of bulk superconductivity in the CsPbxBi4-xTe6 (0.3=<x=<1.0) materials, i.e. the first member of the thermoelectric series of Cs[PbmBi3Te5+m], these materials have the layered…
Layer-dependent electronic and structural properties of emerging graphitic carbon boron compound C3B are investigated using both density functional theory and the GW approximation. We discover that, in contrast to a moderate quasiparticle…
Tricobalt tetraoxide (Co3O4) is an important catalyst and Co3O4(110) is a frequently exposed surface in Co3O4 nanomaterials. We employed Density-functional theory with on-site Coulomb repulsion U term to study the atomic structures,…
Thanks to their favorable electronic and optical properties, sodium-potassium-antimonides are an emerging class of crystals used as photocathodes in particle accelerators. The persisting challenges related to the synthesis and…
The hybrid halide perovskite CH3NH3PbI3 exhibits a complex structural behaviour, with successive transitions between orthorhombic, tetragonal and cubic polymorphs at ca. 165 K and 327 K. Herein we report first-principles lattice dynamics…
The contribution of bulk and surface to the electrical resistance along crystallographic \textit{b}- and \textit{c}-axes as a function of crystal thickness gives evidence for a temperature independent surface states in an antiferromagnetic…
We investigate the electronic structures of the alloyed Bi$_{1-x}$Sb$_x$ compounds based on first-principle calculations including spin-orbit coupling (SOC), and calculate the surface states of semi-infinite systems using maximally…
Old and novel layered structures are attracting increasing attention for their physical, electronic, and frictional properties. SiS$_2$, isoelectronic to SiO$_2$, CO$_2$ and CS$_2$, is a material whose phases known experimentally up to 6…
Electronic and atomic structures of the clean, and As and Te covered Si(211) surface are studied using pseudopotential density functional method. The clean surface is found to have (2 X 1) and rebonded (1 X 1) reconstructions as stable…
The morphology of quantum dots plays an important role in governing their photophysics. Here, we explore the photoluminescence of spheroidal CsPbBr3 quantum dots synthesized via the room-temperature trioctlyphosphine oxide/PbBr2 method.…
We report a comprehensive study of the electronic structure of CeCoGe$_3$ throughout the entire Brillouin zone in the non-magnetic regime using angle-resolved photoemission spectroscopy (ARPES). The electronic structure agrees in large part…
Locally noncentrosymmetric CeRh$_{2}$As$_{2}$ exhibits characteristic two-phase unconventional $H$--$T$ superconducting phase diagram. The transition from even- to odd-parity superconducting phase is supported by the P4/nmm crystal…
The structural and electronic properties of Si(335)-Au surface decorated with Pb atoms are studied by means of density-functional theory. The resulting structural model features Pb atoms bonded to neighboring Si and Au surface atoms,…
Organic-inorganic hybrid halide perovskites, in which the A cations of an ABX$_3$ perovskite are replaced by organic cations, may be used for photovoltaic and solar thermoelectric applications. In this contribution, we systematically study…
Recent discoveries of topological phases realized in electronic states in solids have revealed an important role of topology, which ubiquitously appears in various materials in nature. Many well-known materials have turned out to be…