Related papers: Self-compensation due to point defects in Mg-doped…
We investigate the relationship between the Curie temperature TC and the carrier density p in the ferromagnetic semiconductor (Ga,Mn)As. Carrier densities are extracted from analysis of the Hall resistance at low temperatures and high…
We study the filling-driven Mott transition involving the metallic and paramagnetic insulating phases in SU(N) Fermi-Hubbard models, using dynamical mean-field theory (DMFT) and the numerical renormalization group (NRG) as impurity solver.…
The stability of the nonmodulated martensitic phase, the austenitic Fermi surface and the phonon dispersion relations for ferromagnetic Ni$_2$MnGa are studied using density functional theory. Exchange-correlation effects are considered with…
We examine the intrinsic mechanism of ferromagnetism in dilute magnetic semiconductors by analyzing the trends in the electronic structure as the host is changed from GaN to GaP, GaAs and GaSb, keeping the transition metal impurity fixed.…
Polyyne, a sp1-hybridized linear allotrope of carbon, has a tunable quasiparticle energy gap, which depends on the terminated chemical ending groups as well as the chain length. Previously, nitrogen doping was utilized to tailor the…
Considerable efforts have been devoted recently to synthesize diluted magnetic semiconductors having ferromagnetic properties at room temperature because of their technological impacts for spintronic devices. In 2001 successful growth of…
An oversight of several previous results from local density approximation (LDA) calculations appear to have led to an incomplete, and hence misleading, characterization of the capability of density functional theory (DFT) to describe…
Results from hybrid density functional theory calculations on the thermodynamic stability and optical properties of the Zn vacancy ($V_{\text{Zn}}$) complexed with common donor impurities in ZnO are reported. Complexing $V_{\text{Zn}}$ with…
We consider the implications of a phenomenological model self-energy for the charge transport properties of the metallic phase of the overdoped cuprate superconductors. The self-energy is the sum of two terms with characteristic…
Defect-induced magnetism in graphene has been predicted theoretically and observed experimentally. However, there are open questions about the origin of the magnetic behavior when substitutional impurities with $sp$ electrons are…
We have studied the pseudogap formation in the single-particle spectra of the half-filling two-dimensional Hubbard model. Using a Green's function with the one-loop self-energy correction of the spin and charge fluctuations, we have…
The wave function of a hole bound to an individual Mn acceptor in GaAs is spatially mapped by scanning tunneling microscopy at room temperature and an anisotropic, cross-like shape is observed. The spatial structure is compared with that…
We study 1 or 2 neighboring Mn impurities, as well as complexes of 1 Mn and 1 or 2 Mg ions in a 64 atoms supercell of GaN by means of density functional calculations. Taking into account the electron correlation in the local spin density…
We investigate nonequilibrium properties of the single impurity Anderson model by means of the functional renormalization group (fRG) within Keldysh formalism. We present how the level broadening Gamma/2 can be used as flow parameter for…
We investigate relative stability, structural properties and electronic structure of various modulated martensites of the magnetic shape memory alloy Mn$_{2}$NiGa by means of density functional theory. We observe that the instability in the…
Dopants positioned near edges in nanostructured graphene behave differently from bulk dopants. Most notable, the amount of charge transferred to delocalized states (i.e. doping efficiency) depends on position as well as edge chirality. We…
We study the electronic and structural properties of substitutional impurities of graphenelike nanoporous materials C$_2$N, $tg$-, and $hg$-C$_3$N$_4$ by means of density functional theory calculations. We consider four types of impurities;…
Mobile impurities in cold atomic gases constitute a new platform for investigating polaron physics. Here we show that when impurity atoms interact with a two-dimensional Fermi gas with quadratic band touching the polaron picture may either…
To reveal the relative importance of charge doping and defect scattering in substitutionally modified 122 iron pnictides, we perform a systematic first principles study on selected bands at the Fermi level. Disorder effects are induced by…
In this paper, we studied the structural and electronic properties of MoSe$_2$ monolayer in its pure and doped forms, using the density functional theory (DFT), and the calculations were performed using Quantum Espresso (QE) software…