Related papers: Theoretical study of electron states in Au chains …
By means of ab initio calculations we study the effect of O-doping of Au chains containing a nanocontact represented by a Ni atom as a magnetic impurity. In contrast to pure Au chains, we find that with a minimun O-doping the $5d_{xz,yz}$…
Altshuler and Aronov (AA) have shown that the electron-electron interaction in a weakly-disordered metal suppresses the single-particle density of states (DOS) in the vicinity of the Fermi level ($E_F$). According to the AA theory the…
Silver dimers were fabricated on Ag(111) by single-atom manipulation using the tip of a cryogenic scanning tunnelling microscope. An unoccupied electronic resonance was observed to shift toward the Fermi level with decreasing atom-atom…
Magnetic adatom chains on superconductors provide a platform to explore correlated spin states and emergent quantum phases. Using low-temperature scanning tunneling spectroscopy, we study the distance-dependent interaction between Fe atoms…
The electronic states of isostructural single-component molecular conductors [M(tmdt)2] (M= Ni, Au, and Cu) are theoretically studied. By considering fragments of molecular orbitals as basis functions, we construct a multiorbital model…
We investigated the local electronic density of states in superconductor-normal metal (Nb-Au) bilayers using a very low temperature (60 mK) STM. High resolution tunneling spectra measured on the normal metal (Au) surface show a clear…
We studied the dynamical properties of Au using our previously developed tight-binding method. Phonon-dispersion and density-of-states curves at T=0 K were determined by computing the dynamical-matrix using a supercell approach. In…
Resonant photoemission spectroscopy has been used to investigate the character of Fe 3d states in FeAl alloy. Fe 3d states have two different character, first is of itinerant nature located very close to the Fermi level, and second, is of…
We study the effect of electron-electron interaction on the one-particle density of states (\emph{DOS}) $\rho^{(d)}(\epsilon,T)$ of low-dimensional disordered metals near Fermi energy within the framework of the finite temperature…
Bettini et al. [Nature Nanotech 1, 182 (2006)] reported the first experimental realization of linear atomic chains (LACs) composed of different atoms (Au and Ag). Different contents of Au and Ag were observed in the chains from what found…
Electronic states of single-component molecular metals M(tmdt)2 (M = Ni, Au) are studied theoretically. We construct an effective three-band Hubbard model for each material by numerical fitting to first-principles band calculations, while…
The atomic and electronic structures of Pd3N, PdN and PdN2 were investigated using ab initio density-functional theory (DFT). We studied cohesive energy vs. volume equation of states (EOS) for a set of reported and hypothetical structures.…
The pressure-volume-temperature equation of state of the intermetallic compound NiAl was calculated theoretically, and compared with experimental measurements. Electron ground states were calculated for NiAl in the CsCl structure, using…
New theoretical and experimental investigation of the occupied and unoccupied local electronic density of states (DOS) are reported for alpha-Li3N. Band structure and density functional theory calculations confirm the absence of covalent…
Using benzene sandwiched between two Au leads as a model system, we investigate from first principles the change in molecular conductance caused by different atomic structures around the metal-molecule contact. Our motivation is the…
Magnetic adatoms coupled to an $s$-wave superconductor give rise to local bound states, so-called Yu-Shiba-Rusinov states. Focusing on the ultimate goal of tailoring chains of such adatoms into a topologically superconducting phase, we…
In a tight binding framework, we analyze the characteristics of electronic states in strongly disordered materials (hopping sites are placed randomly with no local order) with tunneling matrix elements decaying exponentially in the atomic…
We present the results of detailed theoretical investigations of changes in local density of total electronic surface states in 2D anisotropic atomic semiconductor lattice in vicinity of impurity atom for a wide range of applied bias…
We have elucidated the nature of the electron correlation effect in uranium compounds by imaging the partial $\mathrm{U}~5f$ density of states (pDOS) of typical itinerant, localized, and heavy fermion uranium compounds by using the…
Nonlinear vibrations in strained monoatomic carbon chains are studied with the aid of ab initio methods based on the density functional theory. An unexpected phenomenon of structural transformation at the atomic level above a certain value…