相关论文: The electronic structure of $\beta$-HgS via $GW$ c…

We report ab initio calculations of the electronic band structure and the phonon dispersion relations of the zincblende-type mercury chalcogenides (beta-HgS, HgSe, and HgTe). The latter have been used to evaluate the temperature dependence…

We report calculations of the electronic structure of CaB$_6$ using the weighted density approximation (WDA) to density functional theory. We find a semiconducting band structure with a sizable gap, in contrast to local density…

In a previous work it was shown that the inclusion of exact exchange is essential for a first principles description of both the electronic- and the vibrational properties of TiSe$_2$, M. Hellgren et al. [Phys. Rev. Lett. 119, 176401…

Using the local spin-density approximation (LSDA) and the (non self-consistent) GW approach, the (quasi-particle) band structure is calculated for MnTe in zinc-blende geometry. Different parameters characterizing the electronic structure…

The wurtzite (wz) structure of CdS is analyzed using density functional theory within the generalized gradient approximation (GGA) and Hubbard correction (GGA+U). The total energy convergence evaluation is carried out concerning energy…

We report a series of calculations testing the predictions of the Tran-Blaha functional for the electronic structure and magnetic properties of condensed systems. We find a general improvement in the properties of semiconducting and…

The electronic band structure of CeAgSb$_{2}$ has been calculated using the self-consistent full potential nonorthogonal local orbital minimum basis scheme based on the density functional theory. We investigated the electronic structure…

We compute the electronic band structure and optical properties of boron arsenide using the relativistic quasiparticle self-consistent $GW$ approach, including electron-hole interactions through solution of the Bethe-Salpeter equation. We…

We consider theoretically the electronic structure of quasi-two and quasi-one-dimensional heterostructures comprised of III-V and II-VI semiconductors such as InAs/GaInSb and HgCdTe. We show that not only a Dirac-like dispersion exists in…

We present a $GW$ space-time algorithm for periodic systems in a Gaussian basis including spin-orbit coupling. We employ lattice summation to compute the irreducible density response and the self-energy, while we employ $k$-point sampling…

The structural and electronic properties of zinc-blende (ZB) GaAs were calculated within the framework of plane wave density-functional theory (DFT) code JDFTx by using Becke 86 in 2D and PBE exchange correlation functionals from libXC. The…

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…

Group IB metal halides (CuX and AgX, X=Cl, Br and I) are widely used in optoelectronic devices and photochemical catalysis due to their appropriate optical and electronic properties. First-principles calculations have confronted…

We use a recently developed self-consistent $GW$ approximation to present systematic \emph{ab initio} calculations of the conduction band spin splitting in III-V and II-V zincblende semiconductors. The spin orbit interaction is taken into…

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…

We have investigated the structural stability of a binary compound TiSn in the zincblende symmetry. The phonon dispersion studies confirms that, TiSn with a nominal composition of 1:1 can exist in zincblende form. No imaginary frequencies…

In this article, the electronic band structure $\beta-(Al_xGa_{1-x})_2O_3$ alloy system is calculated with $\beta-Ga_2O_3$ as the bulk crystal. The technique of band unfolding is implemented to obtain the effective bandstructure…

Transition-metal-based Heusler semiconductors are promising materials for a variety of applications ranging from spintronics to thermoelectricity. Employing the $GW$ approximation within the framework of the FLAPW method, we study the…

Solar cells based on a light absorbing layer of the organometal halide perovskite CH$_3$NH$_3$PbI$_3$ have recently reached 15% conversion efficiency, though how these materials work remains largely unknown. We analyse the electronic…

PbPdO$_2$, a ternary compound containing the lone-pair active ion Pb$^{2+}$ and the square-planar d$^8$ Pd$^{2+}$ ion, has attracted recent interest because of the suggestion that its electronic structure, calculated within density…