相关论文: The electronic band structure and optical properti…

We determine the fundamental electronic and optical properties of the high-thermal-conductivity III-V semiconductor boron arsenide (BAs) using density functional and many body perturbation theory including quasiparticle and spin-orbit…

We present an ab initio, self consistent density functional theory (DFT) description of ground state electronic and related properties of hexagonal boron nitride (hex-BN). We used a local density approximation (LDA) potential and the linear…

The electronic band structure of CaSnN$_2$ in the wurtzite-based $Pna2_1$ structure is calculated using the Quasiparticle Self-consistent (QS)GW$^{BSE}$ method, including ladder diagrams in the screened Coulomb interaction W$^{BSE}$ and is…

We explain the nature of the electronic band gap and optical absorption spectrum of Carbon - Boron Nitride (CBN) hybridized monolayers using density functional theory (DFT), GW and Bethe-Salpeter equation calculations. The CBN…

In this work we use first-principles density-functional theory (DFT) calculations combined with the maximally localized Wannier function tight binding Hamiltonian (MLWF-TB) and Bethe-Salpeter equation (BSE) formalism to investigate…

The ultrahigh thermal conductivity of boron arsenide makes it a promising material for next-generation electronics and optoelectronics. In this work, we report measured optical properties of cubic boron arsenide crystals including the…

We present first-principles many-body perturbation theory calculations of the quasiparticle electronic structure and of the optical response of HfO$_2$ polymorphs. We use the $GW$ approximation including core electrons by the projector…

Boron arsenide, the typically-ignored member of the III-V arsenide series BAs-AlAs-GaAs-InAs is found to resemble silicon electronically: its Gamma conduction band minimum is p-like (Gamma_15), not s-like (Gamma_1c), it has an X_1c-like…

First principle calculations were performed to study the ground state electronic properties of Barium titanate within the density functional theory (DFT). In our DFT computations, we used Vosko-Wilk-Nusair correlation energy functional and…

BAs is III-V semiconductor with ultra-high thermal conductivity, but many of its electronic properties are unknown. This work applies predictive atomistic calculations to investigate the properties of BAs heterostructures, such as strain…

Ab-initio, self-consistent electronic energy bands of rutile TiO2 are reported within the local density functional approximation (LDA). Our first principle, non-relativistic and ground state calculations employed a local density functional…

Phosphorene is a bidimensional material that has properties useful for semiconductor devices. In this work we studied the electronic and optical properties of this material using the $GW$ approximation and the Bethe-Salpeter equation (BSE)…

The electronic band structures of BeSiN$_2$ and BeGeN$_2$ compounds are calculated using the quasiparticle self-consistent $GW$ method. The lattice parameters are calculated for the wurtzite based crystal structure commonly found in other…

Group theory and density functional theory methods are combined to obtain compact and accurate $k\cdot p$ Hamiltonians that describe the bandstructures around the $K$ and $\Gamma$ points for the 2D material hexagonal boron arsenide (h-BAs)…

Cubic BAs has received recent attention for its large electron and hole mobilities and large thermal conductivity. This is a rare and much desired combination in semiconductor industry: commercial semiconductors typically have high electron…

The high thermal conductivity of boron arsenide (BAs) makes it a promising material for optoelectronic applications in which thermal management is central. In this work, we study the finite temperature optoelectronic properties of BAs by…

Band structures for solid rare gases (Ne, Ar) have been calculated using the GW approximation. All electron and pseudopotential ab initio calculations were performed using Gaussian orbital basis sets and the dependence of particle-hole gaps…

The electronic band structure of GaTe has been calculated by numerical atomic orbitals density-functional theory, in the local density approximation. In addition, the valence-band dispersion along various directions of the GaTe Brillouin…

Electronic band structure and optical properties of zinc monochalcogenides with zinc-blende- and wurtzite-type structures were studied using the ab initio density functional method within the LDA, GGA, and LDA+U approaches. Calculations of…

A newly synthesized layered material C2N was investigated based on many- body perturbation theory using GW plus Bethe-Salpeter equation approach. The electronic band gap was determined to be ranging from 3.75 to 1.89 eV from monolayer to…