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

Spectacular advances in superconductors have taken place in the past two years. The upper temperature for superconductivity has risen from 23 K to 122 K, and there is reason to believe that the ascent is still ongoing. The materials causing this excitement are oxides. Those oxides that superconduct at the highest temperatures contain copper-oxygen sheets; however, other elements such as bismuth and thallium play a key role in this new class of superconductors. These superconductors are attracting attention because of the possibility of a wide range of applications and because the science is fascinating. A material that passes an electrical current with virtually no loss is more remarkable when this occurs at 120 K instead of 20 K.

https://science.sciencemag.org/content/sci/242/4885/1519.full.pdf

Chemistry of High-Temperature Superconductors

Experimental studies of structurally incommensurate crystal phases

Giant room-temperature magnetodielectric response in the electronic ferroelectric LuFe2O4

A comprehensive review of structure work on high-Tc oxides as reported during the years 1987 and 1988 is given. Thirteen structures are refined from X-ray single-crystal and/or neutron powder diffraction data:I. (Ba1−x,Kx)BiO3 (Tc=30 K),II. (La2−x, Srx)CuO4 (Tc=40 K),III. (Nd, Ce, Sr)2CuO4 (Tc=28 K),IV. (Nd2−x, Cex)CuO4 (Tc=24 K),V. YBa2Cu3O7 (Tc=90 K),VI. YBa2Cu4O8 (Tc=80 K),VII. Y2Ba4Cu7O14 (Tc=40 K),VIII. Pb2Sr2NdCu3O8 (Tc=70 K),IX. TlBa2CaCu2O7 (Tc=103 K),X. TlBa2Ca2Cu3O9 (Tc=120 K),XI. Tl2Ba2CuO6 (Tc=90 K),XII. Tl2Ba2CaCu2O8 (Tc=112 K),XIII. Tl2Ba2Ca2Cu3O10 (Tc=125 K). Except forI (perovskite type),II (K2NiF4 type) andIV (Nd2CuO4 type) they represent new structure types. Structure data, bond distances, structure drawings and calculated X-ray powder diffraction patterns are given for each compound. Structural features and correlations with superconductivity are discussed. The review contains 301 citations.

Crystal structures of high- T c oxides

The incommensurate modulation evident in the diffraction pattern of the superconductor Bi 2 Sr 3- x Ca x Cu 2 O 8+ y consists of almost sinusoidally varying displacements of up to 0.4A of the Bi and Sr atoms in the a -and c -directions of the unit cell, and of up to 0.3 A of the Cu atoms in the c direction only. Thus, a newly discovered feature of the Bi 2 Sr 3- x Ca x Cu 2 O 8+ y structure is sizable Cu displacement, which is related to static wave formation in the Cu-O sheets. Reported thermal parameters give evidence that similar distortions occur on cooling of the thallium-containing superconductors.

https://science.sciencemag.org/content/sci/241/4868/954.full.pdf

A.W. Sleight

Papers

The Incommensurate Modulation of the 2212 Bi-Sr-Ca-Cu-O Superconductor

The incommensurate modulation of the 2212 Bi-Sr-Ca-Cu-O superconductor