687 research outputs found
The electronic Hamiltonian for cuprates
A realistic many-body Hamiltonian for the cuprate superconductors should include both copper d and oxygen p states, hopping matrix elements between them, and Coulomb energies, both on-site and inter-site. We have developed a novel computational scheme for deriving the relevant parameters ab initio from a constrained occupation local density functional. The scheme includes numerical calculation of appropriate Wannier functions for the copper and oxygen states. Explicit parameter values are given for La2CuO4. These parameters are generally consistent with other estimates and with the observed superexchange energy. Secondly, we address whether this complicated multi-band Hamiltonian can be reduced to a simpler one with fewer basis states per unit cell. We propose a mapping onto a new two-band effective Hamiltonian with one copper d and one oxygen p derived state per unit cell. This mapping takes into account the large oxygen-oxygen hopping given by the ab initio calculations
Derivation of the freshwater fish fauna of Central America revisited: Myers\u27s hypothesis in the twenty-first century
© The Willi Hennig Society 2014. Although attempts to understand Central American freshwater fish provincialism date to the 1960s, early efforts lacked the wealth of distributional data now available. Biogeographic work on Central American freshwater fishes has been largely descriptive and regional, and lacked a broader synthesis. Here we use parsimony analysis of endemicity (PAE) to elucidate faunistic relationships between major drainages and to delineate areas of endemism. We then perform a Brooks parsimony analysis (BPA) on the resulting areas. The PAE recovered a primary division between four Pacific and six Atlantic slope areas of endemism. In contrast, the BPA recovered two Central American geographic clades, one sharing a history with North America and the other with South America. Fish diversity is uneven across Central America, with greater diversity in areas adjacent to the more species-rich regions of North and South America. In northern and nuclear Central America, the paucity of ostariophysan freshwater fishes such as catfishes and characins (groups that dominate adjacent regions) contrasts with high species richness of poeciliids and cichlids. Results of this study are consistent with Myer\u27s hypothesis that poeciliids and cichlids dispersed to Northern or Nuclear Middle America early in the Cenozoic, long before the Plio-Pleistocene rise of the Isthmus of Panama
The Cerium volume collapse: Results from the LDA+DMFT approach
The merger of density-functional theory in the local density approximation
(LDA) and many-body dynamical mean field theory (DMFT) allows for an ab initio
calculation of Ce including the inherent 4f electronic correlations. We solve
the DMFT equations by the quantum Monte Carlo (QMC) technique and calculate the
Ce energy, spectrum, and double occupancy as a function of volume. At low
temperatures, the correlation energy exhibits an anomalous region of negative
curvature which drives the system towards a thermodynamic instability, i.e.,
the -to- volume collapse, consistent with experiment. The
connection of the energetic with the spectral evolution shows that the physical
origin of the energy anomaly and, thus, the volume collapse is the appearance
of a quasiparticle resonance in the 4f-spectrum which is accompanied by a rapid
growth in the double occupancy.Comment: 4 pages, 3 figure
Similarities between the Hubbard and Periodic Anderson Models at Finite Temperatures
The single band Hubbard and the two band Periodic Anderson Hamiltonians have
traditionally been applied to rather different physical problems - the Mott
transition and itinerant magnetism, and Kondo singlet formation and scattering
off localized magnetic states, respectively. In this paper, we compare the
magnetic and charge correlations, and spectral functions, of the two systems.
We show quantitatively that they exhibit remarkably similar behavior, including
a nearly identical topology of the finite temperature phase diagrams at
half-filling. We address potential implications of this for theories of the
rare earth ``volume collapse'' transition.Comment: 4 pages (RevTeX) including 4 figures in 7 eps files; as to appear in
Phys. Rev. Let
Signatures of Spin and Charge Energy Scales in the Local Moment and Specific Heat of the Two-Dimensional Hubbard Model
Local moment formation driven by the on--site repulsion is one of the
most fundamental features in the Hubbard model. At the simplest level, the
temperature dependence of the local moment is expected to have a single
structure at , reflecting the suppression of the double occupancy. In
this paper we show new low temperature Quantum Monte Carlo data which emphasize
that the local moment also has a signature at a lower energy scale which
previously had been thought to characterize only the temperatures below which
moments on {\it different} sites begin to correlate locally. We discuss
implications of these results for the structure of the specific heat, and
connections to quasiparticle resonance and pseudogap formation in the density
of states.Comment: 13 pages, 19 figure
On the constitution of sodium at higher densities
Using density functional theory the atomic and electronic structure of sodium
are predicted to depart substantially from those expected of simple metals for
GPa). Newly-predicted phases include those with low
structural symmetry, semi-metallic electronic properties (including zero-gap
semiconducting limiting behavior), unconventional valence charge density
distributions, and even those that raise the possibility of superconductivity,
all at currently achievable pressures. Important differences emerge between
sodium and lithium at high densities, and these are attributable to
corresponding differences in their respective cores.Comment: 13 pages; 3 figure
High-Pressure Amorphous Nitrogen
The phase diagram and stability limits of diatomic solid nitrogen have been
explored in a wide pressure--temperature range by several optical spectroscopic
techniques. A newly characterized narrow-gap semiconducting phase has
been found to exist in a range of 80--270 GPa and 10--510 K. The vibrational
and optical properties of the phase produced under these conditions
indicate that it is largely amorphous and back transforms to a new molecular
phase. The band gap of the phase is found to decrease with pressure
indicating possible metallization by band overlap above 280 GPa.Comment: 5 pages, 4 figure
Magnetic and Metal-Insulator Transitions through Bandwidth Control in Two-Dimensional Hubbard Models with Nearest and Next-Nearest Neighbor Transfers
Numerical studies on Mott transitions caused by the control of the ratio
between bandwidth and electron-electron interaction () are reported. By
using the recently proposed path-integral renormalization group(PIRG)
algorithm, physical properties near the transitions in the ground state of
two-dimensional half-filled models with the nearest and the next-nearest
neighbor transfers ( and , respectively) are studied as a prototype of
geometrically frustrated system. The nature of the bandwidth-control
transitions shows sharp contrast with that of the filling-control transitions:
First, the metal-insulator and magnetic transitions are separated each other
and the metal-insulator (MI) transition occurs at smaller , although the
both transition interactions increase with increasing . Both
transitions do not contradict the first-order transitions for smaller
while the MI transitions become continuous type accompanied by emergence of
{\it unusual metallic phase} near the transition for large . A
nonmagnetic insulator phase is stabilized between MI and AF transitions. The
region of the nonmagnetic insulator becomes wider with increasing . The
phase diagram naturally connects two qualitatively different limits, namely the
Hartree-Fock results at small and speculations in the strong coupling
Heisenberg limit.Comment: 30 pages including 20 figure
Quantum critical point in a periodic Anderson model
We investigate the symmetric Periodic Anderson Model (PAM) on a
three-dimensional cubic lattice with nearest-neighbor hopping and hybridization
matrix elements. Using Gutzwiller's variational method and the Hubbard-III
approximation (which corresponds to the exact solution of an appropriate
Falicov-Kimball model in infinite dimensions) we demonstrate the existence of a
quantum critical point at zero temperature. Below a critical value of the
hybridization (or above a critical interaction ) the system is an {\em
insulator} in Gutzwiller's and a {\em semi-metal} in Hubbard's approach,
whereas above (below ) it behaves like a metal in both
approximations. These predictions are compared with the density of states of
the - and -bands calculated from Quantum Monte Carlo and NRG
calculations. Our conclusion is that the half-filled symmetric PAM contains a
{\em metal-semimetal transition}, not a metal-insulator transition as has been
suggested previously.Comment: ReVteX, 10 pages, 2 EPS figures. Minor corrections made in the text
and in the figure captions from the first version. More references added.
Accepted for publication in Physical Review
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