相关论文: Vacancy complexes with oversized impurities in Si …
Using hybrid density functional theory combined with a semiempirical van der Waals dispersion correction, we have investigated the structural and electronic properties of vacancies and self-interstitials in defective few-layer phosphorene.…
We performed first-principles calculations to investigate the possible magnetism induced by the different concentrations of non-magnetic impurities and vacancies in BN sheet. The atoms of Be, B, C, N, O, Al and Si are used to replace either…
Recent experiments on Zn-substituted 122-type iron-based superconductors (FeSCs) at electron- and hole- doped region provide us with a testing ground for understanding the effect of Zn impurities in these systems. Our first-principle…
The structure of the order parameter and the excitation spectrum are investigated for isolated impurities in d-wave superconductors. Atomic scale impurities, or defects, scatter quasiparticles and lead to local suppression (pair-breaking)…
The low energy band structure of the FeAs based superconductors is fitted by a tight binding model with two Fe ions per unit cell and two degenerate orbitals per Fe ion. Based on this, superconductivity with extended s-wave pairing symmetry…
Mechanical properties, atomic and energy band structures of bare and hydrogen passivated Si$_{n}$Ge$_{n}$ nanowire superlattices have been investigated by using first-principles pseudopotential plane wave method. Undoped, tetrahedral Si and…
The structure of the unnatural parity states of PsH, LiPs, NaPs and KPs are investigated with the configuration interaction and stochastic variational methods. The binding energies (in hartree) are found to be 8.17x10-4, 4.42x10-4,…
We investigate the effects of charged impurity distributions and carrier-carrier interactions on electronic transport in graphene on SiO$_2$ by employing a self-consistent coupled simulation of carrier transport and electrodynamics. We show…
The group-IV diamond-structure elements are known to host a variety of planar defects, including {001} planar defects in C and {001}, {111} and {113} planar defects in Si and Ge. Among the {001} planar defects, the Humble defect, known for…
The electronic structure inhomogeneities in Co, Ni, and Cr doped BaFe2As2 122 single crystals are compared using scanning tunneling microscopy/spectroscopy (STM/S) at the nanoscale within three bulk property regions in the phase diagram: a…
We have followed a "molecular" approach to study impurity effects in graphene. This is thought as the limiting case of an infinitely large cluster of benzene rings. Therefore, we study several carbon clusters, with increasing size, from…
A numerical method for calculation of the electronic structure of transition metal impurities in semiconductors based on the Green function technique is developed. The electronic structure of 3d impurity is calculated within the LDA+U…
We present results for the spectral properties of Kondo impurities in nanoscopic systems. Using Wilson's renormalization group we analyze the frequency and temperature dependence of the impurity spectral density for impurities in small…
We discuss a number of basic physical mechanisms relevant to the formation of the proximity effect in superconductor/normal metal (SN) systems. Specifically, we review why the proximity effect sharply discriminates between systems with…
The vortices of two-dimensional chiral $p$-wave superconductors are predicted to exhibit some exotic behaviors; one of their curious features is the existence of two types of vortices (each vortex has vorticity either parallel or…
Scattering by a single impurity introduced in a strongly correlated electronic system is studied by exact diagonalization of small clusters. It is shown that an inert site which is spinless and unable to accomodate holes can give rise to…
Random vacancies in a graphene monolayer induce defect states that are known to form a narrow impurity band centered around zero energy at half-filling. We use a space-resolved formulation of the quantum metric and establish a strong…
We theoretically address the impact of a random distribution of non-magnetic impurities on the surface states formed at the interface between a trivial and a topological insulator. The interaction of electrons with the impurities is…
Properties of point defects resulting from the incorporation of inert-gas atoms in bcc tungsten are investigated systematically using first-principles density functional theory (DFT) calculations. The most stable configuration for the…
A rigorous understanding of the thermodynamic properties of point defects, namely vacancies and self-interstitials, is crucial for the discovery and screening of structural materials in clean energy applications. In this work, we extend a…