Luttinger sum rule for finite systems of correlated electrons

The validity of the Luttinger sum rule is considered for finite systems of interacting electrons, where the Fermi volume is determined by location of zeroes of Green's function. It is shown that the sum rule in the paramagnetic state is evidently violated within the planar t-J model at low doping while for the related Hubbard model, even in the presence of next-nearest-neighbor hopping, no clearcut exception is found.Comment: 4 pages, 1 figur

On-surface and Subsurface Adsorption of Oxygen on Stepped Ag(210) and Ag(410) Surfaces

The adsorption of atomic oxygen and its inclusion into subsurface sites on Ag(210) and Ag(410) surfaces have been investigated using density functional theory. We find that--in the absence of adatoms on the first metal layer--subsurface adsorption results in strong lattice distortion which makes it energetically unfavoured. However subsurface sites are significantly stabilised when a sufficient amount of O adatoms is present on the surface. At high enough O coverage on the Ag(210) surface the mixed on-surface + subsurface O adsorption is energetically favoured with respect to the on-surface only adsorption. Instead, on the Ag(410) surface, at the coverage we have considered (3/8 ML), the existence of stable terrace sites makes the subsurface O incorporation less favourable. These findings are compatible with the results of recent HREEL experiments which have actually motivated this work.Comment: 8 pages, 4 figures and 1 tabl

A new type of charged defect in amorphous chalcogenides

We report on density-functional-based tight-binding (DFTB) simulations of a series of amorphous arsenic sulfide models. In addition to the charged coordination defects previously proposed to exist in chalcogenide glasses, a novel defect pair, [As4]--[S3]+, consisting of a four-fold coordinated arsenic site in a seesaw configuration and a three-fold coordinated sulfur site in a planar trigonal configuration, was found in several models. The valence-alternation pairs S3+-S1- are converted into [As4]--[S3]+ pairs under HOMO-to-LUMO electronic excitation. This structural transformation is accompanied by a decrease in the size of the HOMO-LUMO band gap, which suggests that such transformations could contribute to photo-darkening in these materials.Comment: 5 pages, 2 figure

Violation of the Luttinger sum rule within the Hubbard model on a triangular lattice

The frequency-moment expansion method is developed to analyze the validity of the Luttinger sum rule within the Mott-Hubbard insulator, as represented by the generalized Hubbard model at half filling and large $U$. For the particular case of the Hubbard model with nearest-neighbor hopping on a triangular lattice lacking the particle-hole symmetry results reveal substantial violation of the sum rule.Comment: 4 pages, 2 figure

Breakdown of Luttinger's theorem in two-orbital Mott insulators

An analysis of Luttinger's theorem shows that -- contrary to recent claims -- it is not valid for a generic Mott insulator. For a two-orbital Hubbard model with two electrons per site the crossover from a non-magnetic correlated insulating phase (Mott or Kondo insulator) to a band insulator is investigated. Mott insulating phases are characterized by poles of the self-energy and corresponding zeros in the Greens functions defining a ``Luttinger surface'' which is absent for band insulators. Nevertheless, the ground states of such insulators with two electrons per unit cell are adiabatically connected.Comment: published version, some formulations change

Possible Magnetic Behavior in Oxygen-deficient {\beta}-PtO2

We studied the electronic properties of beta-platinum dioxide ({\beta}-PtO2), a catalytic material, based on density functional theory. Using the GGA+U method which reproduces the GW band structures and the experimental structural parameters, we found that the creation of an oxygen vacancy will induce local magnetic moment on the neighboring Pt and O atoms. The magnetism originates not only from the unpaired electrons that occupy the vacancy induced gap state, but also from the itinerant valence electrons. Because of antiferromagnetic (AF) coupling and the localized nature of gap states, the total magnetic moment is zero for charge-neutral state (V_o^0) and is ~ 1 \mu B for singly-charged states (V_o^\mu). Calculation of grand potential shows that, the three charge states (V_o^0, V_o^\pm) are of the same stability within a small region, and the negatively charged state (V_o^-) is energetically favored within a wide range of the band gap. On this basis we discussed the implication on catalytic behavior.Comment: 45 pages, 11 figures, 3 table

Electronic structure of crystalline binary and ternary Cd-Te-O compounds

The electronic structure of crystalline CdTe, CdO, $\alpha$-TeO$_2$, CdTeO$_3$ and Cd$_3$TeO$_6$ is studied by means of first principles calculations. The band structure, total and partial density of states, and charge densities are presented. For $\alpha$-TeO$_2$ and CdTeO$_3$, Density Functional Theory within the Local Density Approximation (LDA) correctly describes the insulating character of these compounds. In the first four compounds, LDA underestimates the optical bandgap by roughly 1 eV. Based on this trend, we predict an optical bandgap of 1.7 eV for Cd$_3$TeO$_6$. This material shows an isolated conduction band with a low effective mass, thus explaining its semiconducting character observed recently. In all these oxides, the top valence bands are formed mainly from the O 2p electrons. On the other hand, the binding energy of the Cd 4d band, relative to the valence band maximum, in the ternary compounds is smaller than in CdTe and CdO.Comment: 13 pages, 15 figures, 2 tables. Accepted in Phys Rev