Related papers: First-principles Structural and Electronic Charact…
Nanostructures, especially of silicon, are of paramount importance for new generation solar cell applications. The key material requirements for solar cells are good electrical conductivity, confinement of excitons, and a tunable band-gap…
We study the structural and electronic properties of phase III of solid hydrogen using accurate many-electron theories and compare to state-of-the-art experimental findings. The atomic structures of phase III modelled by C2/c-24 crystals…
Based on First-principles calculation, we have investigated electronic structure of a ZrCuSiAs structured superconductor LaNiPO. The density of states, band structures and Fermi surfaces have been given in detail. Our results indicate that…
In this paper, we study the morphologic interaction between graphene and Si nanowires on a SiO2 substrate, using molecular mechanics simulations. Two cases are considered: 1) a graphene nanoribbon intercalated by a single Si nanowire on a…
Using a first-principle approach beyond density functional theory we calculate the electronic and optical properties of small diameter CdSe nanowires.Our results demonstrate how some approximations commonly used in bulk systems fail at this…
We present a first-principles calculation of the electronic conduction properties of single-row sodium nanowires suspended between semi-infinite electrodes. The conductance of the nanowire is ~1 G0 (=2e^2/h) and oscillates with a two-atom…
Present work provides extensive DFT study of TlReO4 using pseudopotential approach for understanding the structural and vibrational properties and full-potential linearized augmented plane wave method for electronic band structure and…
The calculations of electronic transport coefficients and optical properties require a very dense interpolation of the electronic band structure in reciprocal space that is computationally expensive and may have issues with band crossing…
The optical response functions and band structures of LiCoO$_2$ are studied at different levels of approximation, from density functional theory (DFT) in the generalized gradient approximation (GGA) to quasiparticle self-consistent QS$GW$…
In this paper we present NANOTCAD2D, a code for the simulation of the electrical properties of semiconductor-based nanoelectronic devices and structures in two-dimensional domains. Such code is based on the solution of the…
Silicon nanowires grown along the <100>-direction with a bulk Si core are studied with density functional calculations. Two surface reconstructions prevail after exploration of a large fraction of the phase space of nanowire…
It has been recently shown that a nanostructure composed of a quantum dot surrounded by a quantum ring possesses a set of very unique characteristics that make it a good candidate for future nanoelectronic devices. Its main advantage is the…
The electronic structure of the zincblende $\beta$-HgS is not well understood. Previous first-principles calculations using fully-relativistic density functional theory and many-body perturbation theory in the fully-relativistic $GW$…
Lead Selenide (PbSe) is an attractive `IV-VI' semiconductor material to design optical sensors, lasers and thermoelectric devices. Improved fabrication of PbSe nanowires (NWs) enables the utilization of low dimensional quantum effects. The…
In the present work, the atomic and the electronic structures of Au3N, AuN and AuN2 are investigated using first-principles density-functional theory (DFT). We studied cohesive energy vs. volume data for a wide range of possible structures…
The demonstration of superconductivity in nickelate analogues of high $T_c$ cuprates provides new perspectives on the physics of correlated electron materials. The degree to which the nickelate electronic structure is similar to that of…
We used density-functional theory based first principles simulations to study the effects of uniaxial strain and quantum confinement on the electronic properties of germanium nanowires along the [110] direction, such as the energy gap and…
A density functional theory study of the structural and electronic properties and relative stability of narrow SP3 silicon nanotubes of different growth orientations is presented. All nanotubes studied and their corresponding wire…
We analyze the electronic structure of group III-V semiconductors obtained within full potential linearized augmented plane wave (FP-LAPW) method and arrive at a realistic and minimal tight-binding model, parameterized to provide an…
Strain engineering in semiconductor nanostructures offers a promising route to optimize electronic and optical properties for advanced quantum technologies. This study explores the relationship between core and shell thicknesses and strain…