相关论文: Establishing phase diagram for the band engineerin…

Topological band theory provides a conceptual framework to predict or even engineer robust metallic states at the boundaries of topologically distinct phases. The bulk-boundary correspondence requires that a topological electronic phase…

A highly intriguing aspect in iron-pnictide superconductors is the composition-dependent electronic structure, in particular the question if and how charge carriers are introduced to the system upon substitution of Ba by alkali metals or of…

Candidates compounds for new thermoelectric and superconducting materials, which have narrow band gap and flat bands near band edges, were exhaustively searched by the high-throughput first-principles calculation from an inorganic materials…

A systematic theoretical study of two PbTe-based ternary alloys, Pb1-xCdxTe and Pb1-xMnxTe, is reported. First, using ab initio methods we study the stability of the crystal structure of CdTe - PbTe solid solutions, to predict the…

Controlled modulation of electronic band structure in two-dimensional (2D) materials via doping is crucial for devices fabrication. For instance doped graphene has been envisaged for various applications like sensors, super-capacitors,…

We use high resolution angle-resolved photoemission spectroscopy to study the band structure and Fermi surface topology of the BaFe$_2$As$_2$ iron pnictides. We observe two electron bands and two hole bands near the X-point, $(\pi,\pi)$ of…

One of the key issues in the physics of topological insulators is whether the topologically non-trivial properties survive at finite temperatures and, if so, whether they disappear only at the temperature of topological gap closing. Here,…

Ir$_{1-x}$Pt$_x$Te$_2$ is an interesting system showing competing phenomenon between structural instability and superconductivity. Due to the large atomic numbers of Ir and Te, the spin-orbital coupling is expected to be strong in the…

An atomistic insight into potential barrier formation and band bending at the interface between a metal and an n-type semiconductor is achieved by ab initio simulations and model analysis of a prototype Schottky diode, i.e., niobium doped…

We report a transport, thermodynamic, and spectroscopic study of the recently identified topological semiconductor ZrTe$_5$ with a focus on elucidating the connections between its band structure and unusual thermoelectric properties. Using…

The doping of graphene to tune its electronic structure is essential for its further use in carbon based electronics. Adapting strategies from classical silicon based semiconductor technology, we use the incorporation of heteroatoms in the…

We propose a five-band tight-binding model for the Fe-As layers of iron pnictides with the hopping amplitudes calculated within the Slater-Koster framework. The band structure found in DFT, including the orbital content of the bands, is…

Last few years have witnessed significant enhancement of thermoelectric figure of merit of lead telluride (PbTe) via nanostructuring. Despite the experimental progress, current understanding of the electron transport in PbTe is based on…

Phase change materials based on Ge-Sb-Te alloys are widely explored for their potential in both memory devices and thermoelectric applications. In this study, films of Ge2Sb2Te5 (GST) doped with varying concentrations of Pb were prepared…

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,…

We used \emph{in-situ} potassium (K) evaporation to dope the surface of the iron-based superconductor FeTe$_{0.55}$Se$_{0.45}$. The systematic study of the bands near the Fermi level confirms that electrons are doped into the system,…

We investigate the electrostatic effects in doped topological insulators by developing a self consistent scheme for an interacting tight binding model. The presence of bulk carriers, in addition to surface electrons, generates an intrinsic…

Materials exhibiting topological order host exotic phenomena that could form the basis for novel developments in areas ranging from low-power electronics to quantum computers. The past decade has witnessed multiple experimental realizations…

We extend density matrix embedding theory to periodic systems, resulting in an electronic band structure method for solid-state materials. The electron correlation can be captured by means of a local impurity model using various choices of…

Penta-graphene is a quasi-two-dimensional carbon allotrope consisting of a pentagonal lattice in which both sp2 and sp3-like carbons are present. Unlike graphene, penta-graphene exhibits a non-zero bandgap, which opens the possibility of…