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

The paper reviews the principles of interaction of energetic particles with solid carbon and carbon nanostructures. The reader is first introduced to the basic mechanisms of radiation effects in solids with particular emphasis on atom displacements by knock-on collisions. The influence of various parameters on the displacement cross sections of carbon atoms is discussed. The types of irradiation-induced defects and their migration are described as well as ordering phenomena which are observable under the non-equilibrium conditions of irradiation. The main part of this review deals with alterations of carbon nanostructures by the electron beam in an electron microscope. This type of experiment is of paramount importance because it allows in situ observation of dynamic processes on an atomic scale. In the second part, radiation effects in the modifications of elemental carbon, in particular in graphite which forms the crystallographic basis of most carbon nanostructures, are treated in detail. It follows a review of the available experimental results on radiation defects in carbon nanostructures such as fullerenes, nanotubes and carbon onions. Finally, the phenomena of structure formation under irradiation, in particular the self-assembling of spherical carbon onions and the irradiation-induced transformation of graphitic nanoparticles into diamond, are presented and discussed qualitatively in the context of non-equilibrium structure formation.

https://iopscience.iop.org/article/10.1088/0034-4885/62/8/201/pdf

Irradiation effects in carbon nanostructures

Laser ablation in liquids : Applications in the synthesis of nanocrystals

Advances in the accuracy and efficiency of first-principles electronic structure calculations have allowed detailed studies of the energetics of materials under high pressures. At the same time, improvements in the resolution of powder x-ray diffraction experiments and more sophisticated methods of data analysis have revealed the existence of many new and unexpected high-pressure phases. The most complete set of theoretical and experimental data obtained to date is for the group-IVA elements and the group-IIIA--VA and IIB--VIA compounds. Here the authors review the currently known structures and high-pressure behavior of these materials and the theoretical work that has been done on them. The capabilities of modern first-principles methods are illustrated by a full comparison with the experimental data.

/pdf/high-pressure-phases-of-group-iv-iii-v-and-ii-vi-compounds-4wptdc31z8.pdf

High-pressure phases of group-IV, III–V, and II–VI compounds

Compressed under ambient temperature, graphite undergoes a transition at ∼17 gigapascals. The near K-edge spectroscopy of carbon using synchrotron x-ray inelastic scattering reveals that half of the π-bonds between graphite layers convert to σ-bonds, whereas the other half remain as π-bonds in the high-pressure form. The x-ray diffraction pattern of the high-pressure form is consistent with a distorted graphite structure in which bridging carbon atoms between graphite layers pair and form σ-bonds, whereas the nonbridging carbon atoms remain unpaired with π-bonds. The high-pressure form is superhard, capable of indenting cubic-diamond single crystals.

https://science.sciencemag.org/content/sci/302/5644/425.full.pdf

H.U. Mao

Papers

The pressure-temperature phase and transformation diagram for carbon; updated through 1994