相关论文: Vacancy complexes with oversized impurities in Si …

Using density-functional-theory calculations, we have identified new stable configurations for tri-, tetra-, and penta-vacancies in silicon. These new configurations consist of combinations of a ring-hexavacancy with three, two, or one…

We present a computational study of the electronic properties of amorphous SiO2. The ionic configurations used are the ones generated by an earlier molecular dynamics simulations in which the system was cooled with different cooling rates…

The diffusion and activation of $n$-type impurities (P and As) implanted into $p$-type Ge(100) substrates were examined under various dose and annealing conditions. The secondary ion mass spectrometry profiles of chemical concentrations…

We investigate the formation of spatial structure in dense, self-gravitating particle systems such as Saturn's B-ring through local $N$-body simulations to clarify the intrinsic physics based on individual particle motion. In such a system,…

Entanglement in J_1-J_2, S=1/2 quantum spin chains with an impurity is studied using analytic methods as well as large scale numerical density matrix renormalization group methods. The entanglement is investigated in terms of the von…

Topological phases of matter are commonly understood as emerging either from crystalline symmetry and intrinsic spin-orbit coupling or from disorder-driven electronic renormalization. In realistic materials, however, structural defects…

Graphene clusters consisting of 24 to 150 carbon atoms and hydrogen termination at the zigzag boundary edges have been studied, as well as clusters disordered by vacancy(s). Density Function Theory and Gaussian03 software were used to…

We exploit the decoherence of electrons due to magnetic impurities, studied via weak localization, to resolve a longstanding question concerning the classic Kondo systems of Fe impurities in the noble metals gold and silver: which…

The exchange interaction between electrons located at different randomly distributed impurities is studied for small density of impurities. The singlet-triplet splitting 2J(R) is calculated for two Coulomb centers at a distance R.…

We study the effect of semicore states on the self-energy corrections and electronic energy gaps of silicon, germanium and GaAs. Self-energy effects are computed within the GW approach, and electronic states are expanded in a plane-wave…

To describe the scattering of superconducting quasiparticles from non-magnetic (Zn) or magnetic (Ni) impurities in optimally doped high T$_c$ cuprates, we propose an effective Anderson model Hamiltonian of a localized electron hybridizing…

Divalent tin oxides have attracted considerable attention as novel p-type oxide semiconductors, which are essential for realizing future oxide electronic devices. Recently, p-type Sn2Nb2O7 and SnNb2O6 were developed; however, enhanced hole…

Two-dimensional (2D) perovskites show higher stability in comparison to their three-dimensional (3D) counterparts. Therefore, 2D perovskites have invoked remarkable attention in basic understanding of their physical properties and…

We study systems of multiple interacting quantum impurities deposited on a metallic surface in a 3D host. For the real-space two-impurity problem, using numerical renormalization group calculations, a rich range of behavior is shown to…

Combining density-functional theory calculations and microscopic tight-binding models, we investigate theoretically the electronic and magnetic properties of individual substitutional transition-metal impurities (Mn and Fe) positioned in…

We present a detailed first principles density functional theory study of intrinsic and extrinsic point defects in monolayer (ML) WSe2. Among the intrinsic point defects, Se vacancies (Sevac) have the lowest formation energy (disregarding…

Accurate ab-initio pseudopotential calculations within density functional theory in the LDA approximation have been performed for structural properties and stability of ZnSe/GaAs(001) defected heterostructures. There is a strong…

We investigate the disorder properties of two-dimensional hole gases in Ge/SiGe heterostructures grown on Ge wafers, using thick SiGe barriers to mitigate the influence of the semiconductor-dielectric interface. Across several…

In view of promising applications of fractal nanostructures, we analyze the spectra of quantum particles in the Sierpinski carpet and study the non-correlated electron gas in this geometry. We show that the spectrum exhibits scale…

The role of phase separation in the emergence of superconductivity in alkali metal doped iron selenides A$_{x}$Fe$_{2-y}$Se$_{2}$ (A = K, Rb, Cs) is revisited. High energy X-ray diffraction and Monte Carlo simulation were used to…