Resonant photoemission at the absorption edge of Mn and Ti and electronic structure of 1T-Mn0.2_{0.2}TiSe2_2

Resonant valence-band X-ray photoelectron spectra (ResPES) excited near 2p$_{3/2}$ core level energies, 2p X-ray photoelectron spectra (XPS) and L$_{3,2}$ X-ray absorption spectra (XAS) of Ti and Mn in single crystal of 1T-Mn$_2$TiSe$_2$ were studied for the first time. The ionic-covalent character of bonds formed by Mn atoms with the neighboring Se atoms in the octahedral coordination is established. From the XPS and XAS measurements compared with results of atomic multiplet calculations of Ti and Mn L$_{3,2}$ XAS it is found that Ti atoms are in ionic state of 4+ and Mn atoms are in the state of 2+. In ResPES of Mn$_{0.2}$TiSe$_2$ excited near Ti 2p$_{3/2}$ and Mn 2p$_{3/2}$ absorption edges the Ti 3d and Mn 3d bands at binding energies just below the Fermi level are observed. According to band structure calculations E$(\textbf{k})$ the Ti 3d states are localized in the vicinity of $\mathsf{\Gamma}$ point and the Mn 3d states are localized along the direction K-$\mathsf{\Gamma}$-M in the Brillouin zone of the crystal.Comment: 18 pages (preprint), 9 figure

Pseudo-boundaries in discontinuous 2-dimensional maps

It is known that Kolmogorov-Arnold-Moser boundaries appear in sufficiently smooth 2-dimensional area-preserving maps. When such boundaries are destroyed, they become pseudo-boundaries. We show that pseudo-boundaries can also be found in discontinuous maps. The origin of these pseudo-boundaries are groups of chains of islands which separate parts of the phase space and need to be crossed in order to move between the different sub-spaces. Trajectories, however, do not easily cross these chains, but tend to propagate along them. This type of behavior is demonstrated using a ``generalized'' Fermi map.Comment: 4 pages, 4 figures, Revtex, epsf, submitted to Physical Review E (as a brief report

Densities of States, Moments, and Maximally Broken Time-Reversal Symmetry

Power moments, modified moments, and optimized moments are powerful tools for solving microscopic models of macroscopic systems; however the expansion of the density of states as a continued fraction does not converge to the macroscopic limit point-wise in energy with increasing numbers of moments. In this work the moment problem is further constrained by minimal lifetimes or maximal breaking of time-reversal symmetry, to yield approximate densities of states with point-wise macroscopic limits. This is applied numerically to models with one and two finite bands with various singularities, as well as to a model with infinite band-width, and the results are compared with the maximum entropy approximation where possible.Comment: Accepted for publication in Physical Review

Pressure-induced metallization in solid boron

Different phases of solid boron under high pressure are studied by first principles calculations. The $\alpha$-B$_{12}$ structure is found to be stable up to 270 GPa. Its semiconductor band gap (1.72 eV) decreases continuously to zero around 160 GPa, where the material transforms to a weak metal. The metallicity, as measured by the density of states at the Fermi level, enhances as the pressure is further increased. The pressure-induced metallization can be attributed to the enhanced boron-boron interactions that cause bands overlap. These results are consist with the recently observed metallization and the associated superconductivity of bulk boron under high pressure (M.I.Eremets et al, Science{\bf 293}, 272(2001)).Comment: 14 pages, 5 figure

On the derivation of the t-J model: electron spectrum and exchange interactions in narrow energy bands

A derivation of the t-J model of a highly-correlated solid is given starting from the general many-electron Hamiltonian with account of the non-orthogonality of atomic wave functions. Asymmetry of the Hubbard subbands (i.e. of ``electron'' and ``hole''cases) for a nearly half-filled bare band is demonstrated. The non-orthogonality corrections are shown to lead to occurrence of indirect antiferromagnetic exchange interaction even in the limit of the infinite on-site Coulomb repulsion. Consequences of this treatment for the magnetism formation in narrow energy bands are discussed. Peculiarities of the case of ``frustrated'' lattices, which contain triangles of nearest neighbors, are considered.Comment: 4 pages, RevTe

The Exact Ground State of the Frenkel-Kontorova Model with Repeated Parabolic Potential: I. Basic Results

The problem of finding the exact energies and configurations for the Frenkel-Kontorova model consisting of particles in one dimension connected to their nearest-neighbors by springs and placed in a periodic potential consisting of segments from parabolas of identical (positive) curvature but arbitrary height and spacing, is reduced to that of minimizing a certain convex function defined on a finite simplex.Comment: 12 RevTeX pages, using AMS-Fonts (amssym.tex,amssym.def), 6 Postscript figures, accepted by Phys. Rev.

Tight-binding modelling of the electronic band structure of layered superconducting perovskites

A detailed tight-binding analysis of the electron band structure of the CuO_2 plane of layered cuprates is performed within a sigma-band Hamiltonian including four orbitals - Cu3d_x^2-y^2, Cu4s, O2p_x, and O2p_y. Both the experimental and theoretical hints in favor of Fermi level located in a Cu or O band, respectively, are considered. For these two alternatives analytical expressions are obtained for the LCAO electron wave functions suitable for the treatment of electron superexchange. Simple formulae for the Fermi surface and electron dispersions are derived by applying the Loewdin down-fold procedure to set up the effective copper and oxygen Hamiltonians. They are used to fit the experimental ARUPS Fermi surface of Pb_0.42Bi_1.73Sr_1.94Ca_1.3Cu_1.92O_8+x and both the ARPES and LDA Fermi surface of Nd_2-xCe_xCuO_4-delta. The value of presenting the hopping amplitudes as surface integrals of ab initio atomic wave functions is demonstrated as well. The same approach is applied to the RuO_2 plane of the ruthenate Sr_2RuO_4. The LCAO Hamiltonians including the three in-plane pi-orbitals Ru4d_xy, O_a 2p_y, O_b 2p_x and the four transversal pi-orbitals Ru4d_zx, Ru4d_yz, O_a 2p_z, O_b 2p_z, are separately considered. It is shown that the equation for the constant energy curves and the Fermi contours has the same canonical form as the one for the layered cuprates.Comment: 21 pages, 10 figures, published in J. Phys.: Condens. Matter (complete and corrected References section

Superhard Phases of Simple Substances and Binary Compounds of the B-C-N-O System: from Diamond to the Latest Results (a Review)

The basic known and hypothetic one- and two-element phases of the B-C-N-O system (both superhard phases having diamond and boron structures and precursors to synthesize them) are described. The attention has been given to the structure, basic mechanical properties, and methods to identify and characterize the materials. For some phases that have been recently described in the literature the synthesis conditions at high pressures and temperatures are indicated.Comment: Review on superhard B-C-N-O phase