Related papers: Characterization of the nitrogen split interstitia…
We calculate the nuclear-structure correction to the hyperfine splitting in both electronic and muonic deuterium using interactions from chiral effective field theory. We explore the sensitivity to different parameterizations of the…
A multiband empirical tight-binding model for group-III-nitride semiconductors with a wurtzite structure has been developed and applied to both bulk systems and embedded quantum dots. As a minimal basis set we assume one s-orbital and three…
Defect energy formation, lattice distortions and electronic structure of cubic In2O3 with Sn, Ga and O impurities were theoretically investigated using density functional theory. Different types of point defects, consisting of 1 to 4 atoms…
In this study, we employ a first-principles approach to conduct a comprehensive investigation of the properties of nine common native point defects in cubic boron nitride. This analysis combines standard semi-local and dielectric hybrid…
The wurtzite phase group III-Nitrides (AlN, GaN, InN) have attracted great interest due to their successful applications in the optoelectronics since the 90's. In this paper we perform a comprehensive study of AlN, GaN and InN structural…
We propose accurate computable error bounds for quantities of interest in plane-wave electronic structure calculations, in particular ground-state density matrices and energies, and interatomic forces. These bounds are based on an…
Polaron binding energy and effective mass are calculated for semiconductors with wurtzite crystalline structure from the first order electron-phonon corrections to the self-energy. A recently introduced Frohlich-like electron-phonon…
Achieving efficient and stable ultraviolet emission is a challenging goal in optoelectronic devices. Herein, we investigate the UV luminescence of zinc germanate Zn2GeO4 microwires by means of photoluminescence measurements as a function of…
Ferromagnetic Nickel is the most celebrated iron group metal with pronounced discrepancies between the experimental electronic properties and predictions of density functional theories. In this work, we show in detail that the recently…
The electronic structure of AlN in wurtzite and zinc-blende phases is studied experimentally and theoretically. By using x-ray emission spectroscopy, the Al 3p, Al 3s and N 2p spectral densities are obtained. The corresponding local and…
Here, we report the performance of vacancy affected supercell of a hybrid Graphene-Boron Nitride embedded armchair nanoribbon (a-GNR-BN) based n-MOSFET at its ballistic transport limit using Non Equilibrium Green's Function (NEGF)…
We have formulated and implemented a fully charge-self-consistent density functional theory plus dynamical mean field theory methodology which enables an efficient calculation of the total energy of realistic correlated electron systems.…
In this work, we have investigated the electronic structure and thermoelectric properties of quaternary heusler alloy, FeRuTiSi, using first principle DFT tools implemented in WIEN2k and BoltzTraP code. Electronic structure calculations…
The increasing interest of nanowhiskers for technological applications has led to the observation of the zinc-blend/wurtzite polytypism. Polytypic nanowhiskers could also play, by their characteristics, an important role on the design of…
Interfaces between demixed fluid phases of binary mixtures of hard platelets are investigated using density-functional theory. The corresponding excess free energy functional is calculated within a fundamental measure theory adapted to the…
Being a true two-dimensional crystal, graphene has special properties. In particular, a point-like defect in graphene may have effects in the long range. This peculiarity questions the validity of using a supercell geometry in an attempt to…
In this work using the density functional theory (DFT), we have studied the structural, electronic and magnetic properties of uranium dioxide with antiferromagnetic 1k-, 2k-, and 3k-order structures. Ordinary approximations in DFT, such as…
Kohn-Sham density functional theory (DFT) is widely used for screening color centers in semiconductors. While the Perdew-Burke-Ernzerhof (PBE) functional is efficient, it often lacks precision in describing defects. The…
An update is given on the experimental values of the magnetic hyperfine structure and the Bohr-Weisskopf effect in muonic atoms. The need for more measurements and systematic calculations is discussed to allow the differentiation of…
Based on fundamental measure theory, a Helmholtz free energy density functional for three-component mixtures of hard spheres with general, non-additive interaction distances is constructed. The functional constitutes a generalization of the…