46 research outputs found

### Resistance of High-Temperature Cuprate Superconductors

Cuprate superconductors have many different atoms per unit cell. A large fraction of cells (5β25%) must be modified ('doped') before the material superconducts. Thus it is not surprising that there is little consensus on the superconducting mechanism, despite almost 200β000 papers (Mann 2011 Nature 475 280). Most astonishing is that for the simplest electrical property, the resistance, 'despite sustained theoretical efforts over the past two decades, its origin and its relation to the superconducting mechanism remain a profound, unsolved mystery' (Hussey et al 2011 Phil. Trans. R. Soc. A 369 1626). Currently, model parameters used to fit normal state properties are experiment specific and vary arbitrarily from one doping to the other. Here, we provide a quantitative explanation for the temperature and doping dependence of the resistivity in one self-consistent model by showing that cuprates are intrinsically inhomogeneous with a percolating metallic region and insulating regions. Using simple counting of dopant-induced plaquettes, we show that the superconducting pairing and resistivity are due to phonons

### Latent Room-Temperature T$_c$ in Cuprate Superconductors

The ancient phrase, "All roads lead to Rome" applies to Chemistry and
Physics. Both are highly evolved sciences, with their own history, traditions,
language, and approaches to problems. Despite all these differences, these two
roads generally lead to the same place. For high temperature cuprate
superconductors however, the Chemistry and Physics roads do not meet or even
come close to each other. In this paper, we analyze the physics and chemistry
approaches to the doped electronic structure of cuprates and find the chemistry
doped hole (out-of-the-CuO$\mathrm{_2}$-planes) leads to explanations of a vast
array of normal state cuprate phenomenology using simple counting arguments.
The chemistry picture suggests that phonons are responsible for
superconductivity in cuprates. We identify the important phonon modes, and show
that the observed T$\mathrm{_c} \sim 100$ K, the T$\mathrm{_c}$-dome as a
function of hole doping, the change in T$\mathrm{_c}$ as a function of the
number of CuO$\mathrm{_2}$ layers per unit cell, the lack of an isotope effect
at optimal T$\mathrm{_c}$ doping, and the D-wave symmetry of the
superconducting Cooper pair wavefunction are all explained by the chemistry
picture. Finally, we show that "crowding" the dopants in cuprates leads to a
pair wavefunction with S-wave symmetry and T$\mathrm{_c}\approx280-390$ K.
Hence, we believe there is enormous "latent" T$\mathrm{_c}$ remaining in the
cuprate class of superconductors.Comment: 100 pages, 61 figure

### Universal Properties of Cuprate Superconductors: T_c Phase Diagram, Room-Temperature Thermopower, Neutron Spin Resonance, and STM Incommensurability Explained in Terms of Chiral Plaquette Pairing

We report that four properties of cuprates and their evolution with
doping are consequences of simply counting four-site plaquettes arising from
doping, (1) the universal T_c phase diagram (superconductivity between ~0.05 and
~0.27 doping per CuO_2 plane and optimal T_c at ~0.16), (2) the universal doping
dependence of the room-temperature thermopower, (3) the superconducting
neutron spin resonance peak (the β41 meV peakβ), and (4) the dispersionless
scanning tunneling conductance incommensurability. Properties (1), (3), and (4)
are explained with no adjustable parameters, and (2) is explained with exactly one.
The successful quantitative interpretation of four very distinct aspects of cuprate
phenomenology by a simple counting rule provides strong evidence for four-site
plaquette percolation in these materials. This suggests that inhomogeneity, percolation,
and plaquettes play an essential role in cuprates. This geometric analysis
may provide a useful guide to search for new compositions and structures with
improved superconducting properties

### Accurate Band Gaps for Semiconductors from Density Functional Theory

An essential issue in developing semiconductor devices for photovoltaics and thermoelectrics is to design materials with appropriate band gaps plus the proper positioning of dopant levels relative to the bands. Local density (LDA)
and generalized gradient approximation (GGA) density functionals generally underestimate band gaps for semiconductors and sometimes incorrectly predict
a metal. Hybrid functionals that include some exact Hartree-Fock exchange are known to be better. We show here for CuInSe_2, the parent compound of the promising CIGS Cu(In_xGa_(1-x))Se_2 solar devices, that LDA and GGA obtain gaps of 0.0-0.01 eV (experiment is 1.04 eV), while the historically first global hybrid functional, B3PW91, is surprisingly better than B3LYP with band gaps of 1.07 and
0.95 eV, respectively. Furthermore, we show that for 27 related binary and ternary semiconductors, B3PW91 predicts gaps with a mean average deviation (MAD) of only 0.09 eV, which is substantially better than all modern hybrid functionals

### Spinons and holons for the one-dimensional three-band Hubbard models of high-temperature superconductors

The one-dimensional three-band Hubbard Hamiltonian is shown to be equivalent to an effective Hamiltonian that has independent spinon and holon quasiparticle excitations plus a weak coupling of the two. The spinon description includes both copper sites and oxygen hole sites leading to a one-dimensional antiferromagnet incommensurate with the copper lattice. The holons are spinless noninteracting fermions in a simple cosine band. Because the oxygen sites are in the Hamiltonian, the quasiparticles are much simpler than in the exact solution of the t-J model for 2t = Β± J. If a similar description is correct for two dimensions, then the holons will attract in a p-wave potential

### First-principles approach to the charge-transport characteristics of monolayer molecular-electronics devices: Application to hexanedithiolate devices

We report on the development of an accurate first-principles computational scheme for the charge transport characteristics of molecular monolayer junctions and its application to hexanedithiolate (C6DT) devices. Starting from the Gaussian basis set density-functional calculations of a junction model in the slab geometry and corresponding two bulk electrodes, we obtain the transmission function using the matrix Green's function method and analyze the nature of transmission channels via atomic projected density of states. Within the developed formalism, by treating isolated molecules with the supercell approach, we can investigate the current-voltage characteristics of single and parallel molecular wires in a consistent manner. For the case of single C6DT molecules stretched between Au(111) electrodes, we obtain reasonable quantitative agreement of computed conductance with a recent scanning tunneling microscope experiment result. Comparing the charge transport properties of C6DT single molecules and their monolayer counterparts in the stretched and tilted geometries, we find that the effect of intermolecular coupling and molecule tilting on the charge transport characteristics is negligible in these devices. We contrast this behavior to that of the pi-conjugated biphenyldithiolate devices we have previously considered and discuss the relative importance of molecular cores and molecule-electrode contacts for the charge transport in those devices