Related papers: Intrinsic point defects in aluminum antimonide
A quantitative description of the excited electronic states of point defects and impurities is crucial for understanding materials properties, and possible applications of defects in quantum technologies. This is a considerable challenge…
Band bending is a central concept in solid-state physics that arises from local variations in charge distribution especially near semiconductor interfaces and surfaces. Its precision measurement is vital in a variety of contexts from the…
Using the semiclassical Boltzmann transport theory, we analytically consider dc charge transport in gapless electron-hole (both chiral and non-chiral) systems in the presence of resistive scattering due to static disorder arising from…
For the orthorhombic intermetallic semiconductor Al$_2$Ru, the bandstructure, valence charge density, zone center optical phonon frequencies, and Born effective charge and electronic dielectric tensors are calculated using variational…
We develop a computationally efficient scheme to accurately determine finite-temperature band gaps. We here focus on materials belonging to the class ABX3 (A = Rb, Cs; B = Ge, Sn, Pb; and X = F, Cl, Br, I), which includes halide…
In this work we use first principles density-functional theory and Bethe-Salpeter equation together with tight-binding based maximally localized wannier functions (MLWF-TB) to investigate the electronic, optical and topological properties…
In this work, we analyze in detail the occurrence of divergences in the irreducible vertex functions for one of the fundamental models of many-body physics: the Anderson impurity model (AIM). These divergences -- a surprising hallmark of…
We study the spin magnetic moment of a single impurity embedded in a finite-size non-magnetic host exhibiting a band gap. The calculations were performed using a tight-binding model Hamiltonian. The simple criterion for the magnetic to…
We present a comprehensive study of the electronic structure of the layered semiconductor InSe using density functional theory. We calculate the band structure of the monolayer and bulk material with the band gap corrected using hybrid…
We have used tight-binding molecular-dynamics simulations to investigate the role of point defects (vacancies and interstitials) on structural relaxation in amorphous silicon. Our calculations give unambiguous evidence that point defects…
In materials with strong local Coulomb interactions, simple defects such as atomic substitutions strongly affect both macroscopic and local properties of the system. A nonmagnetic impurity, for instance, is seen to induce magnetism nearby.…
We investigate quantum depinning of the one-dimensional (1D) commensurate charge-density wave (CDW) in the presence of one impurity theoretically. Quantum tunneling rate below but close to the threshold field is calculated at absolute zero…
The self-interaction corrected local spin-density approximation is used to investigate the ground-state valency configuration of transition metal (TM=Mn, Co) impurities in p-type ZnO. Based on the total energy considerations, we find a…
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…
The static resistivity of dense Al and Au plsmas are calculated where all the needed inputs are obtained from density functional theory (DFT). This is used as input for a study of the dynamic conductivity. These calculations involve a…
The interplay between disorder and spin polarization in a GaMnAs thin layer results into spin-polarized impurity hole bands. A figure of merit is defined to label the hole state as being extended or localized. The calculation leads to a…
While the effect of intrinsic defects on the electronic properties of half-Heusler compounds has been extensively discussed in literature, their effect on the lattice vibrations has received much less attention, due to the prohibitive…
The magnetic moment of a single impurity atom in a finite free electron gas is studied in a combined x-ray magnetic circular dichroism spectroscopy and density functional theory study of size-selected free chromium-doped gold clusters. The…
We theoretically analyze the effect of the inversion symmetry breaking on the structure of the impurity molecular states in Weyl metals. We show that for the case of a highly noncentrosymmetric Weyl metallic host, the standard picture of…
Recent high-precision measurements employing different experimental techniques have unveiled an anomalous peak in the doping dependence of the London penetration depth which is accompanied by anomalies in the heat capacity in iron-pnictide…