Related papers: Redox chemistry meets semiconductor defect physics
This study presents the effect of local electronic correlations on the Heusler compounds Co$_2$Mn$_{1-x}$Fe$_x$Si as a function of the concentration $x$. The analysis has been performed by means of first-principles band-structure…
Molecular electronic devices currently serve as a platform for studying a variety of physical phenomena only accessible at the nanometer scale. One such phenomenon is the highly correlated electronic state responsible for the Kondo effect,…
While advances in electronic band theory have brought to light new topological systems, understanding the interplay of band topology and electronic interactions remains a frontier question. In this work, we predict new interacting…
We derive the steady-state electron distribution function for a semiconductor driven far from equilibrium by the inter-band photoexcitation assumed homogeneous over the nanoscale sample. Our analytical treatment is based on the…
Electronic final states generated by sudden changes of the Hamiltonian are studied here, with emphasis on nuclear charge variation in $\beta$ decay. A $\lambda$-parametrized family $\hat H(\lambda)$ that continuously connects the initial…
The mechanism determining the band alignment of the amorphous/crystalline Si heterostructures is addressed with direct atomistic simulations of the interface performed using a hierarchical combination of various computational schemes…
Photoemission spectroscopy is used to investigate the electronic structure of the newly discovered iron-based superconductors LaFeAsO_{1-x}F_x and LaFePO_{1-x}F_x. Line shapes of the Fe 2p core-level spectra suggest an itinerant character…
We consider the change in electron localization due to the presence of electron-electron repulsion in the \HA model. Taking into account local Mott-Hubbard physics and static screening of the disorder potential, the system is mapped onto an…
Transition-metal-based Heusler semiconductors are promising materials for a variety of applications ranging from spintronics to thermoelectricity. Employing the $GW$ approximation within the framework of the FLAPW method, we study the…
The Hubbard-Holstein model is one of the central models that describe the competition between electron-electron and electron-phonon interactions. In one dimension and at half-filling, the interplay between an electronic spin-density wave…
Using density functional theory (DFT), Hartree-Fock, exact diagonalization, and numerical renormalization group methods we study the electronic structure of diluted hydrogen atoms chemisorbed on graphene. A comparison between DFT and…
We investigate, by numerically calculating the charge stiffness, the effects of random diagonal disorder and electron-electron interaction on the nature of the ground state in the 2D Hubbard model through the finite size exact…
Understanding native point defects is fundamental in order to comprehend the properties of TiO$_2$ anatase in technological applications. Several first-principles studies have been performed in order to investigate the defect chemistry of…
We study magneto-electric properties of single electron traps in metal-oxide-semiconductor field effect transistors. Using a microscopic description of the system based on the single-site Anderson-Holstein model, we derive an effective low…
Excitons, bound states of electrons and holes, are affected by the properties of the underlying band structure of a material. Defects in lattice systems may trap electronic defect states, to which an electron can be excited to form…
In this work we explore the performance of approximations to electron correlation in reduced density-matrix functional theory (RDMFT) and of approximations to the observables calculated within this theory. Our analysis focuses on the…
We investigate the electronic structure of ternary palladates $A$Pd$_3$O$_4$ ($A$ = Sr, Ca) using valence band photoemission spectroscopy and band structure calculations. Overall width of the valence band and energy positions of various…
We study the Kondo effect in a quantum dot coupled to half-metallic ferromagnetic electrodes in the regime of strong on-dot correlations. Using the equation of motion technique for nonequilibrium Green functions in the slave boson…
Highly unconventional behavior of the thermodynamic response functions has been experimentally observed in a narrow gap semiconductor samarium hexaboride. Motivated by these observations, we use renormalization group technique to…
The electronic friction-Langevin dynamics (EF-LD) offers a simplified framework for describing nonadiabatic effects at metal surfaces, particularly in electrochemical and molecular electronic applications. We investigate the electronic…