相关论文: Topological Bonding and Electronic properties of C…

We combined the bond order length strength and bond charge models and the topological concept to obtain the nonbonding, bonding, and antibonding states of the T type WTe$_2$/MoS$_2$ heterostructure.The energy band projection method and…

The electronic band structure and elastic properties of the Cd${}_{16}$Se${}_{15}$Te solid state solution in the framework of the density functional theory calculations are investigated. The structure of the sample is constructed on the…

Td-WTe2 is a topological Weyl semimetal. WTe2 in the orthorhombic structure is stable at room temperature. Elastic, electronic, bonding, and optoelectronic properties of WTe2 have been investigated in detail in this work using the density…

We present a symmetry-based calculation of the electronic structure of a compound semiconductor quantum dot (QD) in the sp^3s* tight-binding model including the spin-orbit interaction. The Hamiltonian matrix is diagonalized exactly for CdTe…

A topological superconductor, characterized by either a chiral order parameter or a chiral topological surface state in proximity to bulk superconductivity, is foundational to topological quantum computing. As in other topological phases of…

The electronic structure of crystalline CdTe, CdO, $\alpha$-TeO$_2$, CdTeO$_3$ and Cd$_3$TeO$_6$ is studied by means of first principles calculations. The band structure, total and partial density of states, and charge densities are…

In recent years, researchers have manifested their interest in the two-dimensional (2D) mono-elemental materials of group-VI elements because of their excellent optoelectronic, photovoltaic and thermoelectric properties. Despite the…

Transition metal penta-tellurides, ZrTe5 and HfTe5 have been recently drawn a lot of attention due to their fascinating physical properties and for being prominent materials showing topological phase transitions. In this study, we…

In this paper, we use density functional theory to calculate the electronic structure and properties of 46 metallic and semi-metallic elements. The binding energy and bond charge model (BBC) model is combined with the tight binding and…

The topological Weyl semimetal MoTe2, in the orthorhombic phase, is an important system both from the point of view of fundamental physics and potential applications. In this study we have investigated the elastic, electronic, bonding and…

Two-dimensional (2D) bismuth (Bi) layer, known as bismuthene, exhibits $Z2$ topological bulk states due to large spin-orbit coupling that inverts the bands. Using the tight-binding method, we calculate the band structure of buckled…

Thin films of CdTe were deposited on glass substrates by thermal evaporation. From the XRD measurements itis found that the films are of zinc-blende-type structure. Transmittance, absorption, extinction, and refractive coefficients are…

Correlated electron systems with topological flat bands show great promise in exploring exotic quantum phenomena. However, such crystalline materials remain rare. Here we report the discovery of a novel material, Cs$_3$V$_9$Te$_{13}$, which…

Tetragonal Mo5PB2 compound, a recently discovered superconductor, belongs to technologically important class of materials. It is quite surprising to note that a large number of physical properties of Mo5PB2, including elastic properties and…

Various ternary chalcogenide systems and their properties are one of the hot topics for researchers nowadays. In this article, one of the ternary chalcogenide compounds, CdTl2Te4 is studied including its electronic structures and optical…

2D topological insulators promise novel approaches towards electronic, spintronic, and quantum device applications. This is owing to unique features of their electronic band structure, in which bulk-boundary correspondences enforces the…

PbTaSe2 is a non-centrosymmetric topological semimetal. In this work we have explored the structural, elastic, mechanical, bonding, electronic, acoustic, thermal, and optical properties of PbTaSe2. The electronic bond structure calculations…

HgTe is a versatile topological material and has enabled the realization of a variety of topological states, including two- and three-dimensional (3D) topological insulators and topological semimetals. Nevertheless, a quantitative…

Using density functional theory based methods we report the structural, electronic and topological properties of the FCC crystal compound TmBi. This material is found to be dynamically stable and shows a non magnetic semimetalic character.…

Transition metal dichalcogenides (TMDCs) belong to technologically important compounds. We have explored the structural, elastic, bonding, optoelectronic and some thermo-physical properties of ZrX2 (X = S, Se, Te) TMDCs in details via…