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Determining accurate absolute surface energies for polar surfaces of semiconductors has been a great challenge in decades. Here, we propose pseudo-hydrogen passivation to calculate them, using density functional theory approaches. By…
Quasi free standing monolayer graphene (QFMLG) grown on SiC by selective Si evaporation from the Si-rich SiC(0001) face and H intercalation displays irregularities in STM and AFM analysis, appearing as localized features, which we…
We study in detail by means of ab-initio pseudopotential calculations the electronic structure of five-fold coordinated (T_5) defects in a-Si and a-Si:H, also during their formation and their evolution upon hydrogenation. The atom-projected…
Motivated by the recently synthesized two-dimensional semiconducting MoSi$_2$N$_4$, we systematically investigate the quasiparticle band alignment and exciton in monolayer MA$_2$Z$_4$ (M = Mo, W, Ti; A= Si, Ge; Z = N, P, As) using ab initio…
A simple one-dimensional model for SNS weak links in the ballistic limit is presented. In the presence of a bias voltage, the quasiparticle state at any given instant of time is described as a superposition of that particular set of…
The band structure of $\beta$-LiGaO$_2$ is calculated using the quasiparticle self-consistent QS$G\hat W$ method where the screened Coulomb interaction $\hat W$ is evaluated including electron-hole interaction ladder diagrams and $G$ is the…
A complete knowledge of absolute surface energies with any arbitrary crystal orientation is important for the improvements of semiconductor devices because it determines the equilibrium and nonequilibrium crystal shapes of thin films 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…
A first principles many-body approach is employed to calculate the band structure and optical response of nanometer sized ribbons of SiC. Many-body effects are incorporated using the GW approximation, and excitonic effects are included…
Exact exchange (EXX) Kohn-Sham calculations within an all-electron full-potential method are performed on a range of semiconductors and insulators (Ge, GaAs, CdS, Si, ZnS, C, BN, Ne, Ar, Kr and Xe). We find that the band-gaps are not as…
The LDA-1/2 method for self-energy correction is a powerful tool for calculating accurate band structures of semiconductors, while keeping the computational load as low as standard LDA. Nevertheless, controversies remain regarding the…
Using the Nikiforov-Uvarov (NU) method, the energy levels and the wave functions of an electron confined in a two-dimensional (2D) pseudoharmonic quantum dot are calculated under the influence of temperature and an external magnetic field…
We investigate the quasiparticle density of states in disordered d-wave superconductors. By constructing a quantum map describing the quasiparticle dynamics in such a medium, we explore deviations of the density of states from its universal…
A theoretical interpretation of the photoluminescence excitation spectra of self-organized polar GaN/(Al,Ga)N quantum dots is proposed. A numerical method assuming a realistic shape of the dots and including the built-in electric field…
We propose a new physical implementation of spin qubits for quantum information processing, namely defect states in antidot lattices defined in the two-dimensional electron gas at a semiconductor heterostructure. Calculations of the band…
We propose a variational calculation scheme utilizing the superposition of the angular-momentum, parity, number projected quasiparticle vacua, that is especially suitable for applying to medium-heavy nuclei in shell-model calculations. We…
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…
Strongly correlated electron liquids which occur in quantizing magnetic fields reveal a cornucopia of fascinating quantum phenomena such as fractionally charged quasiparticles, anyonic statistics, topological order, and many others. Probing…
The electronic structure of a cubic $\mathcal{T}$-symmetric Weyl semimetal is analysed in the presence of atomic-sized vacancy defects. Isolated vacancies are shown to generate nodal bound states with $r^{{\scriptscriptstyle -2}}$…
We implement a bottom-up multiscale approach for the modeling of defect localization in $C_{6n^2}H_{6n}$ islands, i.e. graphene quantum dots with a hexagonal symmetry, by means of density functional and semiempirical approaches. Using the…