相关论文: Zigzag equilibrium structure in monatomic wires

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…

Several amorphous silicon structures were generated using a classical molecular dynamics (MD) protocol of melting and quenching with different quenching rates. An analysis of the calculated electronic properties of these structures revealed…

Lattice parameter, bulk modulus, formation energy and magnetism equilibrium structure in all-d transition metals $Ni_2XMn$ (X=Co,Cr,Fe) for Full and Inverse Heusler structure are studied by first-principles calculations. Tetragonal…

We study the structural and electronic properties of phase III of solid hydrogen using accurate many-electron theories and compare to state-of-the-art experimental findings. The atomic structures of phase III modelled by C2/c-24 crystals…

A piezoelectric mechanism of orientation of stripes in two-dimensional quantum Hall systems in GaAs heterostructures is considered. The anisotropy of the elastic moduli and the boundary of the sample are taken into account. It is found that…

The stability and properties of the monovacancy and the divacancy in single-walled carbon nanotubes (CNTs) are addressed by spin-density functional calculations. We study these defects in four nanotubes, the armchair (6,6) and (8,8) and the…

The spectrum of spinless, non-interacting electrons on a linear chain that is buckled in a non- uniform manner giving it a flavor of a topologically disordered lattice, is investigated within a tight binding formalism. We have addressed two…

The one-dimensional reconstruction of Au/Ge(001) was investigated by means of autocorrelation functions from surface x-ray diffraction (SXRD) and scanning tunneling microscopy (STM). Interatomic distances found in the SXRD-Patterson map are…

Charge, spin, as well as lattice instabilities are investigated in isolated or weakly coupled chains of correlated electrons at quarter-filling. Our analysis is based on extended Hubbard models including nearest neighbor repulsion and…

We have observed the south-east (SE) limb of the Cygnus Loop with {\it Suzaku}. Our spatially-resolved spectroscopic study shows that a one-$kT_\mathrm{e}$ non-equilibrium ionization model represents our spectra fairly well. We find that…

Quantum conductance of 3D ballistic wires with idealy flat boundaries obeys fluctuations with the properties quite distinguishable from those of universal conductance fluctuations: Both their amplitude and the sensitivity to the magnetic…

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,…

We present a novel comprehensive first-principles theoretical study of the electronic properties and relative stabilities of edge-oxidized zigzag graphene nanoribbons. The oxidation schemes considered include hydroxyl, carboxyl, ether, and…

We examine the effect of interactions between the electrons on the conductances of some systems of quantum wires with different geometries. The systems include a wire with a stub in the middle, a wire containing a ring which can enclose a…

We consider a periodic lattice structure in $d=2$ or $3$ dimensions with unit cell comprising $Z$ thin elastic members emanating from a similarly situated central node. A general theoretical approach provides an algebraic formula for the…

We investigate the electronic and structural properties of CuO, which shows significant deviations from the trends obeyed by other transition-metal monoxides. Using an extended Hubbard corrective functional, we uncover an orbitally ordered…

The effects of the spin and lattice degrees of freedom on the electronic structure of M1 vanadium dioxide are explored using a quasiparticle description. Contraction of the inter-vanadium spacing of the Peierls pairings stabilizes bonding…

The static dipole polarizabilities of group 11 elements (Cu, Ag, and Au) are computed using the relativistic coupled-cluster method with single, double, and perturbative triple excitations. Three types of relativistic effects on dipole…

We consider theoretically the electronic structure of quasi-two and quasi-one-dimensional heterostructures comprised of III-V and II-VI semiconductors such as InAs/GaInSb and HgCdTe. We show that not only a Dirac-like dispersion exists in…

We propose and investigate a new type of metamaterial structure composing of several interpenetrating wire meshes. Calculated band structures show that they exhibit index ellipsoids locating at nonzero k-point in long wavelength limit. We…