Preface Acknowledgements Notation Part I. Overview and Background Topics: 1. Introduction 2. Overview 3. Theoretical background 4. Periodic solids and electron bands 5. Uniform electron gas and simple metals Part II. Density Functional Theory: 6. Density functional theory: foundations 7. The Kohn-Sham ansatz 8. Functionals for exchange and correlation 9. Solving the Kohn-Sham equations Part III. Important Preliminaries on Atoms: 10. Electronic structure of atoms 11. Pseudopotentials Part IV. Determination of Electronic Structure, The Three Basic Methods: 12. Plane waves and grids: basics 13. Plane waves and grids: full calculations 14. Localized orbitals: tight binding 15. Localized orbitals: full calculations 16. Augmented functions: APW, KKR, MTO 17. Augmented functions: linear methods Part V. Predicting Properties of Matter from Electronic Structure - Recent Developments: 18. Quantum molecular dynamics (QMD) 19. Response functions: photons, magnons ... 20. Excitation spectra and optical properties 21. Wannier functions 22. Polarization, localization and Berry's phases 23. Locality and linear scaling O (N) methods 24. Where to find more Appendixes References Index.

Electronic Structure: Basic Theory and Practical Methods

Summary A theoretical investigation is made of the distribution of electrons round a positively charged impurity dissolved in a monovalent metal. Applications are made to dissolved hydrogen, where the impurity is a proton, and to atoms such as zinc, gallium, etc., which are usually considered to contribute their electrons to the conduction electrons. In all cases the positive charge must be screened; and in many cases this is shown to occur through the formation of bound states below the level of the Fermi distribution. The relation of these results to the Hume-Rothery rule is discussed. The ideas introduced are used to calculate the heats of solution of hydrogen and of polyvalent metals in the noble metals, and to discuss the magnetic properties of these alloys. A detailed discussion is given of x-ray emission and absorption, the vacancy left in the x-ray shell being here treated as the positive impurity. In certain cases quantitative predictions are made about the energies of x-ray absorption edges. Dis...

XIV. The distribution of electrons round impurities in monovalent metals

Recent calculations of electron energy levels in body-centred cubic transition metals are used to estimate the position of the Fermi surface of non-magnetic chromium. It is shown that almost the whole of this surface is placed so that the introduction of an antiferromagnetic superlattice will lower the electron energy, so that such a structure should be expected to be stable at low temperatures, in accordance with observation. The complexity of the magnetic structure is not explained. The shape of the Fermi surfaces for the non-magnetic material is in accord with the properties of molybdenum and tungsten.

https://iopscience.iop.org/article/10.1088/0370-1328/80/2/316/pdf

Electronic Structure of Chromium Group Metals

(1956). Quantum theory of cohesive properties of solids. Advances in Physics: Vol. 5, No. 17, pp. 1-171.

Quantum theory of cohesive properties of solids

A high pressure electrical cell is described consisting of tapered Carboloy pistons supported by a pyrophyllite pellet. The pistons are heavily work hardened. A calibration is obtained based on the barium transition at 59 kb, the bismuth transition at 90 kb, and an extrapolation of Bridgman's data. The pressure range is to 500 kb under favorable circumstances. New fixed points include a discontinuous rise in resistance of lead at 161 kb, a discontinuous rise in resistance of barium at 147 kb, a discontinuous rise in the resistance of rubidium at 193 kb, a maximum in the resistance of calcium at 370–75 kb, and a maximum in the resistance of rubidium at 425 kb. In addition, there is a discontinuous rise in resistance of iron at 133 kb which is consistent with the shock wave pressure point found at 131 kb and 37°C.

Harry M. Krutter

Papers

Energy Bands in Cooper

Electronic Energy Bands in Metallic Calcium