Since the discovery of superconductivity above 30 K by Bednorz and M\"uller in the La copper oxide system, the critical temperature has been raised to 90 K in Y${\mathrm{Ba}}_{2}$${\mathrm{Cu}}_{3}$${\mathrm{O}}_{7}$ and to 110 and 125 K in Bi-based and Tl-based copper oxides, respectively. In the two years since this Nobel-prize-winning discovery, a large number of electronic structure calculations have been carried out as a first step in understanding the electronic properties of these materials. In this paper these calculations (mostly of the density-functional type) are gathered and reviewed, and their results are compared with the relevant experimental data. The picture that emerges is one in which the important electronic states are dominated by the copper $d$ and oxygen $p$ orbitals, with strong hybridization between them. Photon, electron, and positron spectroscopies provide important information about the electronic states, and comparison with electronic structure calculations indicates that, while many features can be interpreted in terms of existing calculations, self-energy corrections ("correlations") are important for a more detailed understanding. The antiferromagnetism that occurs in some regions of the phase diagram poses a particularly challenging problem for any detailed theory. The study of structural stability, lattice dynamics, and electron-phonon coupling in the copper oxides is also discussed. Finally, a brief review is given of the attempts so far to identify interaction constants appropriate for a model Hamiltonian treatment of many-body interactions in these materials.

Electronic structure of the high-temperature oxide superconductors

This review attempts to present the most salient developments of research on organic conductors and superconductors during the past 10 years. A theoretical introduction treats instabilities of quasi-one-dimensional electron systems and associated precursor effects which are relevant to the experimental results on organic conductors. We then describe the characterization of quasi-one-dimensional organic conductors by their transport, optical and magnetic properties. Finally, two sections are devoted to the experimental investigation of the low temperature instabilities: lattice instability in TTF-TCNQ and related compounds, superconducting or antiferromagnetic instabilities in the (TMTSF) 2 X series. The importance of one-dimensional fluctuations is emphasized in both lattice and superconducting instabilities.

Organic conductors and superconductors

We apply a range of density-functional-theory-based methods capable of describing van der Waals interactions with weakly bonded layered solids in order to investigate their accuracy for extended systems. The methods under investigation are the local-density approximation, semi-empirical force fields, non-local van der Waals density functionals and the random-phase approximation. We investigate the equilibrium geometries, elastic constants and binding energies of a large and diverse set of compounds and arrive at conclusions about the reliability of the different methods. The study also points to some directions of further development for the non-local van der Waals density functionals.

https://iopscience.iop.org/article/10.1088/0953-8984/24/42/424218/pdf

Are we van der Waals ready

Using density functional theory calculations, we investigate the origin of the insulating phase and metal-insulator transition (MIT) in octahedral tantalum disulfide (1T-TaS_{2}), a layered van der Waals material with a prominent two-dimensional (2D) charge density wave (CDW) order. We show that the MIT is driven not by the 2D order itself, but by the vertical ordering of the 2D CDWs or the 3D CDW order. We identify two exceptionally stable 3D CDW configurations; one is insulating and the other is metallic. The competition and mixing of the two CDW configurations account for many mysterious features of the MIT in 1T-TaS_{2}, including the pressure- and doping-induced transitions and the hysteresis behavior. The present results emphasize that interlayer electronic ordering can play an important role in electronic phase transitions in layered materials.

Origin of the Insulating Phase and First-Order Metal-Insulator Transition in 1T-TaS2

Positions of satellite reflections in charge density wave (CDW) phases of 1T-TaS 2 were measured by X-ray diffraction. In the commensurate (C-) phase, stacking of CDW layers is considerably disordered. On heating from the C-phase there appears a new incommensurate triclinic structure up to 280 K, where anomalies have been observed in various properties.

A.M. Simpson

Papers

Thermal expansion of lT-TaS2 and 2H-NbSe2

Temperature dependence of sound velocities in TTF-TCNQ

Thermal expansion and velocity of ultrasonic waves in single phase YBa2Cu3O7−x

Elasticity and thermal expansion of 2HTaSe2 between 4K and 130K

Elastic and thermal properties of CsNiF3