相关论文: Hydrogen Impurity in Yttria: \textit{Ab-Initio} St…

We report the results of an ab initio modeling of substitutional impurities such as zinc, copper and zirconium ions incorporated into the magnesium sublattice of MgB2. The goal of computational studies was to gain an atomistic understanding…

Oxygen vacancies are an important type of defect in transition metal oxides. In SrTiO$_3$ they are believed to be the main donors in an otherwise intrinsic crystal. At the same time, a relatively deep gap state associated with the vacancy…

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…

The effects of inter-defect interaction and impurity disorder on defect thermodynamics, local ion coordination, and oxidation in acceptor-doped wide-gap ABO3 perovskites are explored using the developed statistical theory and Monte Carlo…

Structural behavior and equation of state of atomic and molecular crystal phases of dense hydrogen at pressures up to 3.5 TPa are systematically investigated with density functional theory. The results indicate that the Vinet EOS model that…

Hydrogen embrittlement in zirconium alloys is one of current challenges of nuclear reactor containment and can lead to a rapid decrease in mechanical properties of materials. Although many previous studies investigated the mechanism of…

Ingap states are commonly observed in semiconductors and are often well characterized by a hydrogenic model within the effective mass approximation. However, when impurities are strong, they significantly perturb all momentum eigenstates,…

We address the phenomenon of statistical orthogonality catastrophe in insulating disordered systems. More in detail, we analyse the response of a system of non-interacting fermions to a local perturbation induced by an impurity. By…

Y-doped BaZrO$_3$ is a promising proton conductor for intermediate temperature solid oxide fuel cells. In this work, a combination of static DFT calculations and DFT based molecular dynamics (DFT-MD) was used to study proton conduction in…

The brownmillerite-type barium indate (Ba$_2$In$_2$O$_5$) is a potential electrolyte for mixed ionic-electronic conduction in solid oxide fuel cells. Revealing the defect chemistry of this material is key to understanding its ionic and…

We theoretically study hydrogen-bonded molecular conductors synthesized recently, $\kappa$-H$_3$(Cat-EDT-TTF)$_2$ and its diselena analog, $\kappa$-H$_3$(Cat-EDT-ST)$_2$, by first-principles density-functional theory calculations. In these…

We study the electronic and magnetic structure of carbon and nitrogen impurities and interstitials in rutile TiO${_2}$. To this end we perform \textit{ab-initio} calculations of a 48-atom supercell employing the VASP code. In order to…

Understanding the detailed electronic structure of deep defect states in narrow band-gap semiconductors has been a challenging problem. Recently, self-consistent ab initio calculations within density functional theory (DFT) using supercell…

We study the properties of the impurity band in heavily-doped non-magnetic semiconductors using the Jacobi-Davidson algorithm and the supervised deep learning method. The disorder averaged inverse participation ratio (IPR) and thouless…

Using the Green's function method, we study the effect of an impurity potential on the electronic structure of the honeycomb lattice in the one-band tight-binding model that contains both the nearest neighbor ($t$) and the second neighbor…

We study by NRG the spectral properties of a two-orbital Anderson impurity model in the presence of an exchange splitting which follows either regular or inverted Hund's rules. The phase diagram contains a non-Fermi liquid fixed point…

YTiO3, as a prototypical Mott insulator, has been the subject of numerous experimental investigations of its electronic structure. The onset of absorption in optical conductivity measurements has generally been interpreted to be due to…

Recent discoveries of supposedly pure alpha-tetragonal boron require to revisit its structure. The system is also interesting with respect to a new type of geometrical frustration in elemental crystals, which was found in beta-rhombohedral…

Motivated by recent reports of H$_3$LiIr$_2$O$_6$ as a spin-orbital-entangled quantum liquid, we investigate via a combination of density functional theory and non-perturbative exact diagonalization the microscopic nature of its magnetic…

We develop a graph-based model of the hydrogen bond network in water, with a view towards quantitatively modeling the molecular-level correlational structure of the network. The networks are formed are studied by the constructing the model…