Related papers: First principle and tight-binding study of straine…
Stanene is a two-dimensional (2D) buckled honeycomb structure which has been studied recently owing to its promising electronic properties for potential electronic and spintronic applications in nanodevices. In this article, we present a…
Semiconducting transition metal dichalcogenides present a complex electronic band structure with a rich orbital contribution to their valence and conduction bands. The possibility to consider the electronic states from a tight-binding model…
We investigate the effects of a perpendicular electric field applied to multilayer phosphorene nanoribbons with zigzag and armchair edges. Within the context of the tight-binding model, we explore the electronic properties of these systems…
To explore conditions underlying the superconductivity in electron-doped TiNCl where T$_c$ = 16 K, we calculate the electronic structure, Wannier functions and spin and charge susceptibilities using first-principles density functional…
The energy spectrum and eigenstates of single-layer black phosphorous nanoribbons in the presence of perpendicular magnetic field and in-plane transverse electric field are investigated by means of a tight-binding method and the effect of…
We employed first-principles density-functional theory (DFT) calculations to characterize Dirac electrons in quasi-two-dimensional molecular conductor $\alpha$-(BETS)$_2$I$_3$ [= $\alpha$-(BEDT-TSeF)$_2$I$_3$] at a low temperature of 30K.…
The electronic structure of Pb$_{1-x}$Sn$_{x}$Te is studied by using the relativistic Korringa-Kohn-Rostoker Green function method in the framework of density functional theory. For all concentrations $x$, Pb$_{1-x}$Sn$_{x}$Te is a direct…
This study investigates the electronic states and physical quantities of an organic charge-transfer complex HMTSF-TCNQ, which undergoes a charge-density-wave (CDW) phase transition at temperature $T_c\simeq 30$ K. A first-principles…
We perform a theoretical study of the leading pairing instabilities and the associated superconducting gap functions within the spin-fluctuation mediated pairing scenario in the presence of spin-orbit coupling (SOC). Focussing on iron-based…
1$T$-TaS$_2$ is the only insulating transition-metal dichalcogenide (TMD) with an odd number of electrons per unit cell. This insulating state is non-magnetic, making it a potential spin-liquid candidate. The unusual electronic behavior…
Optical measurements under externally applied stresses allow us to study the materials' electronic structure by comparing the pressure evolution of optical peaks obtained from experiments and theoretical calculations. We examine the…
In this investigation, we have used the density functional theory (DFT) to investigate several aspects of the half-Heusler compound HoPdBi. The following properties have been studied: spin polarized electronic properties, magnetic moment,…
A structural model of hydrogenated amorphous silicon containing an isolated dangling bond is used to investigate the effects of electron interactions on the electronic level splittings, localization of charge and spin, and fluctuations in…
Strain engineering is a vital way to manipulate the electronic properties of two-dimensional (2D) materials. As a typical representative of transition metal mono-chalcogenides (TMMs), a honeycomb CuSe monolayer features with one-dimensional…
We study theoretically the structural and electronic response of layered bulk black phosphorus to in-layer strain. Ab initio density functional theory (DFT) calculations reveal that the strain energy and interlayer spacing display a strong…
Structural and electronic properties of zinc blende TlxIn(1-x)N alloy have been evaluated from first principles. The band structures have been obtained within the density functional theory (DFT), the modified Becke-Johnson (MBJLDA) approach…
The negligible intrinsic spin-orbit coupling (SOC) in graphene can be enhanced by proximity effects in stacked heterostructures of graphene and transition metal dichalcogenides (TMDCs). The composition of the TMDC layer plays a key role in…
Tin monoxide is an interesting two-dimensional material because of the rare oxide semiconductor with bipolar conductivity. However, the lower room temperature mobility limits the applications of SnO in the future. Thus, we systematically…
We study the conduction band spin splitting that arises in transition metal dichalcogenide (TMD) semiconductor monolayers such as MoS$_2$, MoSe$_2$, WS$_2$ and WSe$_2$ due to the combination of spin-orbit coupling and lack of inversion…
An odd number of zigzag edges in armchair graphene nanoribbons and their mechanical properties (e.g., Young's modulus, Poisson ratio and shear modulus) have potential interest for bandgap engineering in graphene based optoelectronic…