相关论文: Stability of wurtzite semi-polar surfaces: algorit…
Theoretical studies of semiconductors and band insulators are usually based on variants of the $GW$ method without full self-consistency, like single-shot $G^0W^0$ or quasiparticle self-consistent $GW$. Fully self-consistent $GW$ provides a…
Analytic expressions for the energy eigenvalues and eigenfunctions of a one-dimensional harmonic crystal are obtained. The average energy and density profiles are obtained numerically as a function of temperature. A surprisingly large…
We present first-principles density functional calculations of the electronic structure, magnetism, and structural stability of 378 $\textit{XYZ}$ half-Heusler compounds (with $X=$ Cr, Mn, Fe, Co, Ni, Ru, Rh, $Y=$ Ti, V, Cr, Mn, Fe, Ni,…
Ab initio self-consistent total energy calculations using second order Moller-Plesset perturbation theory and Hay-Wadt effective core potentials with associated basis sets (HWECP's) for gallium and arsenic have been used to investigate the…
Inorganic nitrides with wurtzite crystal structures are well-known semiconductors used in optoelectronic devices. In contrast, rocksalt-based nitrides are known for their metallic and refractory properties. Breaking this dichotomy, here we…
Wurtzite ZnO can be substituted with up to ~30% MgO to form a metastable ZnMgO alloy while still retaining the wurtzite structure. Because this alloy has a larger band gap than pure ZnO, ZnMgO/ZnO quantum wells and superlattices are of…
We study surface states of 1D photonic crystals using a semiclassical coupled wave theory. Both TE and TM modes are treated. We derive analytic approximations that clarify the systematics of the dispersion relations, and the roles of the…
Self-consistent computations of the potential profile in complex semiconductor heterostructures can be successfully applied for comprehensive simulation of the gain and the absorption spectra, for the analysis of the capture, escape,…
Here, we propose a comprehensive first-principle atomistic approach to predict the Wulff-Kaischew equilibrium shape of crystals heterogeneously integrated on a dissimilar material. This method uses both reconstructed surface and interface…
The spontaneous polarization of wurtzite III-V nitrides XN (X=Al, Ga, In) and II-VI oxides YO (Y=Be, Zn) is investigated via first-principles computational methods. The modern treatment defines this quantity as the polarization difference…
We have studied the structure and free energy landscape of a semi-flexible lattice-polymer in the presence of a surface. At low temperatures coexistence of two-dimensional integer-folded crystals is observed. As the temperature is increased…
Quadratic-response theory is shown to provide a conceptually simple but accurate approximation for the self-consistent one-electron potential of semiconductor nanostructures. Numerical examples are presented for GaAs/AlAs and InGaAs/InP…
The electronic and geometric properties of bulk fcc delta-plutonium and the quantum size effects in the surface energies and the work functions of the (001) ultra thin films (UTF) up to 7 layers have been investigated with periodic density…
Despite the well-established presence of amorphous compounds on planetary bodies such as the Moon and Mercury due to space weathering, the direct effect of atomic arrangement on the surface binding energies (SBEs) of elements on these…
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…
Metallic surface states on semiconducting substrates provide an opportunity to study low-dimensional electrons decoupled from the bulk. Angle resolved photoemission is used to determine the Fermi surface, group velocity, and effective mass…
Considering the increasing number of experimental results in the manufacturing process of quantum dots with different geometries, and the fact that most numerical methods that can be used to investigate quantum dots with non-trivial…
We introduce an approach to computing the free energy of quasicrystals, which we use to calculate phase diagrams for systems of two-dimensional patchy particles with five regularly arranged patches that have previously been shown to form…
Stability of a half-quantum vortex (HQV) in superfluid $^3$He has been discussed recently by Kawakami, Tsutsumi and Machida in Phys. Rev. B {\bf 79}, 092506 (2009). We further extend this work here and consider the A$_2$ phase of superfluid…
The discovery of ferroelectricity in AlScN allowed the first clear observation of the effect in the wurtzite crystal structure, resulting in a material with a previously unprecedented combination of very large coercive fields (2-5 MV/cm)…