6,968 research outputs found
Optical absorption and single-particle excitations in the 2D Holstein t-J model
To discuss the interplay of electronic and lattice degrees of freedom in
systems with strong Coulomb correlations we have performed an extensive
numerical study of the two-dimensional Holstein t-J model. The model describes
the interaction of holes, doped in a quantum antiferromagnet, with a
dispersionsless optical phonon mode. We apply finite-lattice Lanczos
diagonalization, combined with a well-controlled phonon Hilbert space
truncation, to the Hamiltonian. The focus is on the dynamical properties. In
particular we have evaluated the single-particle spectral function and the
optical conductivity for characteristic hole-phonon couplings, spin exchange
interactions and phonon frequencies. The results are used to analyze the
formation of hole polarons in great detail. Links with experiments on layered
perovskites are made. Supplementary we compare the Chebyshev recursion and
maximum entropy algorithms, used for calculating spectral functions, with
standard Lanczos methods.Comment: 32 pages, 12 figures, submitted to Phys. Rev.
On the Ability of Pnicogen Atoms to Engage in Both σ and π-hole Complexes. Heterodimers of ZF\u3csub\u3e2\u3c/sub\u3eC\u3csub\u3e6\u3c/sub\u3eH\u3csub\u3e5\u3c/sub\u3e (Z = P, As, Sb, Bi) and NH\u3csub\u3e3\u3c/sub\u3e
When bound to a pair of F atoms and a phenyl ring, a pyramidal pnicogen (Z) atom can form a pnicogen bond wherein an NH3 base lies opposite one F atom. In addition to this σ-hole complex, the ZF2C6H5 molecule can distort in such a way that the NH3 approaches on the opposite side to the lone pair on Z, where there is a so-called π-hole. The interaction energies of these π-hole dimers are roughly 30 kcal/mol, much larger than the equivalent quantities for the σ-hole complexes, which are only 4–13 kcal/mol. On the other hand, this large interaction energy is countered by the considerable deformation energy required for the Lewis acid to adopt the geometry necessary to form the π-hole complex. The overall energetics of the complexation reaction are thus more exothermic for the σ-hole dimers than for the π-hole dimers
Circulating-current states and ring-exchange interactions in cuprates
We consider the consequences for circulating-current states of a cyclic,
four-spin, ``ring-exchange'' interaction of the type shown recently to be
significant in cuprate systems. The real-space Hartree-Fock approach is used to
establish the existence of charge-current and spin-current phases in a
generalized Hubbard model for the CuO_2 planes in cuprates. We compare the
results of the Hartree-Fock approximation with the correlated states
renormalized by Gutzwiller projection factors which allows us to gauge the
qualitative effects of projection to no double site occupancy. We find that
charge flux states may be competitive in cuprates, whereas spin flux states are
suppressed in the strongly correlated regime. We then include the ring-exchange
interaction and demonstrate its effect on current-carrying states both at and
away from half-filling.Comment: 14 pages, 11 figure
The Density Matrix Renormalization Group for finite Fermi systems
The Density Matrix Renormalization Group (DMRG) was introduced by Steven
White in 1992 as a method for accurately describing the properties of
one-dimensional quantum lattices. The method, as originally introduced, was
based on the iterative inclusion of sites on a real-space lattice. Based on its
enormous success in that domain, it was subsequently proposed that the DMRG
could be modified for use on finite Fermi systems, through the replacement of
real-space lattice sites by an appropriately ordered set of single-particle
levels. Since then, there has been an enormous amount of work on the subject,
ranging from efforts to clarify the optimal means of implementing the algorithm
to extensive applications in a variety of fields. In this article, we review
these recent developments. Following a description of the real-space DMRG
method, we discuss the key steps that were undertaken to modify it for use on
finite Fermi systems and then describe its applications to Quantum Chemistry,
ultrasmall superconducting grains, finite nuclei and two-dimensional electron
systems. We also describe a recent development which permits symmetries to be
taken into account consistently throughout the DMRG algorithm. We close with an
outlook for future applications of the method.Comment: 48 pages, 17 figures Corrections made to equation 19 and table
Noncovalent Bonds through Sigma and Pi-Hole Located on the Same Molecule. Guiding Principles and Comparisons
Over the last years, scientific interest in noncovalent interactions based on the presence of electron-depleted regions called σ-holes or π-holes has markedly accelerated. Their high directionality and strength, comparable to hydrogen bonds, has been documented in many fields of modern chemistry. The current review gathers and digests recent results concerning these bonds, with a focus on those systems where both σ and π-holes are present on the same molecule. The underlying principles guiding the bonding in both sorts of interactions are discussed, and the trends that emerge from recent work offer a guide as to how one might design systems that allow multiple noncovalent bonds to occur simultaneously, or that prefer one bond type over another
The Singlet-Triplet Pseudo-Jahn-Teller Centers in Copper Oxides
One of the most exciting features of the hole centers CuO_{4}^{5-} in doped
cuprates is an unusually complicated ground state which is the result of the
electronic quasi-degeneracy. An additional hole, doped to the basic
CuO_{4}^{6-} cluster with the b_{1g} hole can occupy both the same hybrid
Cu3d-O2p orbital state resulting in a Zhang-Rice singlet ^1A_{1g} and the
purely oxygen e_u molecular orbital resulting in a singlet or triplet ^{1,3}E_u
term with the close energies. We present detailed analysis of the
(pseudo)-Jahn-Teller effect driven by the near-degeneracy within the
(^1A_{1g},^{1,3}E_u)-manifold.Comment: RevTex, 20 pages, 8 figures; to be published in J.Phys.Chem.So
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