Related papers: Re-examining the electronic structure of germanium…

First-principles molecular dynamics simulations having a duration of 8 ps have been used to study the static, dynamic and electronic properties of l-Ga at the temperatures 702 K and 982 K. The simulations use the density-functional…

The cubic $Ia\bar{3}$ (BC8) and tetragonal $P4_32_12$ (ST12) high pressure modifications of Si and Ge are attractive candidates for applications in optoelectronic, thermoelectric or plasmonic devices. Si$_x$Ge$_{1-x}$ alloys in BC8/ST12…

Germanium arsenide (GeAs) is a layered semiconductor with remarkably anisotropic physical, thermoelectric and optical properties, and a promising candidate for multifunctional devices based on in-plane polarization dependent response.…

The direct bandgap found in hexagonal germanium and some of its alloys with silicon allows for an optically active material within the group-IV semiconductor family with various potential technological applications. However, there remain…

We studied the band gap of {\beta}-PtO2 using first-principles calculations based on density functional theory (DFT). The results are obtained within the framework of generalized gradient approximation (GGA), GGA+U, GW and the hybrid…

Using the Green's function formalism, an ab initio theory for band structures of crystals is derived starting from the Hartree-Fock approximation. It is based on the algebraic diagrammatic construction scheme for the self-energy which is…

Using density functional theory and many-body perturbation theory within a GW approximation, we calculate the electronic structure of a metal-molecule interface consisting of benzene diamine (BDA) adsorbed on Au(111). Through direct…

Complementary to the development of highly three-dimensional (3D) integrated circuits in the continuation of Moore's law, there has been a growing interest in new 3D deformation strategies to improve device performance. To continue this…

We describe an all-electron $G_0W_0$ implementation for periodic systems with $k$-point sampling implemented in a crystalline Gaussian basis. Our full-frequency $G_0W_0$ method relies on efficient Gaussian density fitting integrals and…

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 calculate the electronic structures of Germanium nanowires by taking the effective-mass theory. The electron and hole states at the G-valley are studied via the eight-band k.p theory. For the [111] L-valley, we expand the envelope wave…

We employ first principles density-functional theory (DFT) and the Bethe-Salpeter equation (BSE) in the framework of tight-binding based maximally localized Wannier functions (MLWF-TB) model to investigate the electronic and optical…

We present a new, all-electron implementation of the GW approximation and apply it to wurtzite ZnO. Eigenfunctions computed in the local-density approximation (LDA) by the full-potential linearized augmented-plane-wave (LAPW) or the…

Geometry, whether on the atomic or nanoscale, is a key factor for the electronic band structure of materials. Some specific geometries give rise to novel and potentially useful electronic bands. For example, a honeycomb lattice leads to…

For orbital-free {\it ab initio} molecular dynamics, especially on systems in extreme thermodynamic conditions, we provide the first pseudo-potential-adapted generalized gradient approximation (GGA) functional for the non-interacting free…

The GW approximation is a well-known method to improve electronic structure predictions calculated within density functional theory. In this work, we have implemented a computationally efficient GW approach that calculates central…

The electronic structure of Fe impurity in MgO was calculated by the linear muffin-tin orbital--full-potential method within the conventional local-density approximation (LDA) and making use of the LDA+$U$ formalism. The importance of…

We investigate the electronic structure of the transition-metal oxide YVO3 by a hybrid first-principles scheme. The density-functional theory with the local-density-approximation by using the local muffin-tin orbital basis is applied to…

The structural and electronic properties of a single pentacene molecule and a pentacene molecular crystal, an organic semiconductor, are examined by a first-principles method based on the generalized gradient approximation of density…

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…