相关论文: Negative-U properties for substitutional Au in Si
Gold clusters Aun of size n = 2 to 12 atoms were studied by the density-functional theory with an ab-initio pseudopotential and a generalized gradient approximation. Geometry optimizations starting from a number of initial candidate…
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;…
We report on the observation of non-metallic electrical conduction, resistive switching, and a negative temperature coefficient of resistance in cluster-assembled nanostructured gold films above the electrical percolation and in…
Defects in silicon carbide are of intense and increasing interest for quantum-based applications due to this material's properties and technological maturity. We calculate the multi-particle symmetry adapted wave functions of the negatively…
Solid-state defect quantum systems are exquisite probes of their local charge environment. Nonlinear dynamical electric fields in solids are challenging to characterize directly, conventionally limited to coarse macroscopic methods which…
We have used density functional theory to study the energetics and electronic structure of aluminium dopants in crystalline silicon. We present data regarding the atomic and electronic structure and properties of pairs of substitutional…
Properties of some few-body systems which include one positively charged muon $\mu^{+}$ and two electrons $e^{-}$ are discussed. In particular, we consider the negatively charged muonium ion Mu$^{-}$ (or $\mu^{+} e^{-}_{2}$) and four-body…
Atomically precise thiolate-stabilized gold nanoclusters are currently of interest for many cross-disciplinary applications in chemistry, physics and molecular biology. Very recently, synthesis and electronic properties of "nanoalloy"…
We present a modeling of the nonlinear optical response of a metal surface in order to account for recent experimental results from two-color Sum-Frequency Generation experiments on gold. The model allows calculating the surface and bulk…
In the paper, PRB {\bf 77}, 085118 (2008), the authors conclude that the observation of Ti-doping induced half-metallicity in SrRu$_{1-x}$TI$_x$O$_3$ within the limit of local density approximations is not valid as the experimental results…
Transition-metal centers are the active sites for many biological and inorganic chemical reactions. Notwithstanding this central importance, density-functional theory calculations based on generalized-gradient approximations often fail to…
The properties of neutral acceptor states in zinc-blende semiconductors are re-examined in the frame of extended-basis $sp^3d^5s^*$ tight-binding model. The symmetry discrepancy between envelope function theory and atomistic calculations is…
Spin-polarized band calculations for supercells of SrB$_{6}$, where a La-, In- or Al- impurity or a vacancy is replacing one Sr, are performed within the local spin density approximation. Moderately large cells with 8 formula units (56…
Extending earlier work on a vibronic theory of the FA centers in alkali halides, the reorientation is now considered of an off-center Li+ impurity, either isolated or near an F center. We derive analytically periodic potential energy…
The resistive transition in nanocomposite films of silver (Ag) nanoclusters of ~ 1 nm diameter embedded in gold (Au) matrix exhibits an anomalous resistance peak at the onset of the transition, even for transition temperatures as high as…
We predict a new type of the negative-$U$ Anderson impurity formed in a triple quantum dot. The two dots of the system behave as a negative-$U$ impurity preferring zero or double electron occupancy rather than single occupancy, and the…
High resolution photoelectron spectra of cold mass selected Cu_n-, Ag_n- and Au_n- with n =53-58 have been measured at a photon energy of 6.42 eV. The observed electron density of states is not the expected simple electron shell structure,…
The nitrogen-vacancy center in diamond is a promising candidate for realizing the spin qubits concept in quantum information. Even though this defect is known for a long time, its electronic structure and other properties have not yet been…
Momentum resolved photoemission spectroscopy indicates the instability of the Dirac surface state upon deposition of gold on the (0001) surface of the topological insulator Bi$_2$Se$_3$. Based on the structure model derived from extended…
Low-temperature transport through molecules with effectively negative charging energy U exhibits a charge-Kondo effect. We explore this regime analytically by establishing an exact mapping between the negative-U and the positive-U Anderson…