Related papers: Versatile electronic properties and exotic edge st…
The theoretical formalism of the local density approximation (LDA) to density functional theory (DFT) has been used to study the electronic and geometric structures of SimCn (1<=m, n<=4;n<=m) clusters. An all electron 6-311++G** basis set…
We have investigated the surface and bulk electronic structures of the superconducting type-II Dirac semimetal 1T-PdSeTe. The superconducting transition temperature $T_C = 3.2$ K was almost twice as high as $T_C = 1.6$ K in 1T-PdTe$_2$.…
Rare-earth tritellurides (RTe3) are popular for their charge density wave (CDW) phase, magnetotransport properties and pressure induced superconducting state among other features. In this literature, Density functional theory has been…
Topological insulators are a recently discovered class of materials with fascinating properties: While the inside of the solid is insulating, fundamental symmetry considerations require the surfaces to be metallic. The metallic surface…
Topological superconductors (TSCs) are correlated quantum states with simultaneous off-diagonal long-range order and nontrivial topological invariants. They produce gapless or zero energy boundary excitations, including Majorana zero modes…
The energy spectrum and electronic density of states (DOS) of zigzag graphene nanoribbons with edges reconstructed with topological defects are investigated within the tight-binding method. In case of the Stone-Wales zz (57) edge the…
Recent interest in topological semimetals has lead to the proposal of many new topological phases that can be realized in real materials. Next to Dirac and Weyl systems, these include more exotic phases based on manifold band degeneracies…
Electronic structures of graphene sheet with different defective patterns are investigated, based on the first principles calculations. We find that defective patterns can tune the electronic structures of the graphene significantly.…
We conducted a tip-enhanced Raman scattering spectroscopy (TERS) and photoluminescence (PL) study of quasi-1D TaSe3 nanoribbons exfoliated onto gold substrates. At a selenium deficiency of ~0.25 (Se/Ta=2.75,), the nanoribbons exhibit a…
Graphene nanoribbons are the counterpart of carbon nanotubes in graphene-based nanoelectronics. We investigate the electronic properties of chemically modified ribbons by means of density functional theory. We observe that chemical…
Quantum spin Hall edge transport in two-dimensional transition-metal dichalcogenides depends on whether their one-dimensional edge channels are preserved under realistic substrates and device boundaries. Here we implement spin-orbit…
Transition metal (TM) defects in silicon carbide (SiC) are a promising platform for applications in quantum technology as some of these defects, e.g. vanadium (V), allow for optical emission in one of the telecom bands. For other defects it…
Flexible mechanical metamaterials possess repeating structural motifs that imbue them with novel, exciting properties including programmability, anomalous elastic moduli and nonlinear and robust response. We address such structures via…
The electronic structure of semiconducting 2D materials such as transition metal dichalcogenides (TMDs) is known to be tunable by its environment, from simple external fields applied with electrical contacts up to complex van der Waals…
The structural, elastic, electronic, thermal and optical properties of superconducting MAX phases Ti2InX (X = C, N) are investigated by density functional theory (DFT). The results obtained from the least studied nitride phase are discussed…
We will present brief overview on the electronic and transport properties of graphene nanoribbons focusing on the effect of edge shapes and impurity scattering. The low-energy electronic states of graphene have two non-equivalent massless…
The extraordinary electronic properties of Dirac materials, the two-dimensional partners of Weyl semimetals, arise from the linear crossings in their band structure. When the dispersion around the Dirac points is tilted, the emergence of…
Effects of electron-electron and spin-orbit interactions on the ground-state magnetic configuration and on the corresponding thermoelectric and spin thermoelectric properties in zigzag nanoribbons of two-dimensional hexagonal crystals are…
A distinct electronic structure was observed in the single-layer FeSe which shows surprising high temperature superconductivity over 65k. Here we demonstrate that the electronic structure can be explained by the strain effect due to…
In this work we study, theoretically, electronic mobility of the silicon carbide semiconductor in the 3C phase, named 3C-SiC. 3C-SiC has shown great potential for applications in extreme conditions. Thus, the study of the electronic…