Quantum Theory of Real Materials

ISBN-13: 9781461380597 / Angielski / Miękka / 2011 / 550 str.

James R. Chelikowsky; Steven G. Louie

Opis

A Festschrift in honor of Professor Marvin L. Cohen This volume is a Festschrift in honor of Professor Marvin L. Cohen. The articles, contributed by leading researchers in condensed matter physics, high-light recent advances in the use of quantum theory to explain and predict properties of real materials. The invention of quantum mechanics in the 1920's provided detailed descriptions of the electronic structure of atoms. However, a similar understanding of solids has been achieved only in the past 30 years, owing to the complex electron-ion and electron- electron interactions in these systems. Professor Cohen is a central figure in this achievement. His development of the pseudopotential and total energy methods provided an alternate route using computers for the exploration of solids and new materials even when they have not yet been synthesized. Professor Cohen's contributions to materials theory have been both fundamental and encompassing. The corpus of his work consists of over 500 papers and a textbook. His band structures for semiconductors are used worldwide by researchers in solid state physics and chemistry and by device engineers. Professor Cohen's own use of his theories has resulted in the determination of the electronic structure, optical properties, structural and vibrational properties, and superconducting properties of numerous condensed matter systems including semiconductors, metals, surfaces, interfaces, defects in solids, clusters, and novel materials such as the fullerides and nanotubes.

Spis treści

Preface. I: Electronic Structure and Quantum Dynamics. 1. From First Principles to Predictions of New Properties; J.C. Phillips. 2. Density Functional Theory and Computational Materials Physics; L. Sham. 3. Modeling Materials by Ab Initio Molecular Dynamics; R. Car. 4. Empirical Pseudopotentials for Semiconductors; J.R. Chelikowsky. 5. Total Energy Calculations of Solids Using Pseudopotentials; C. Hwang, et al. 6. Quantum Monte Carlo Methods; S. Fahy. 7. Quasiparticle Theory of Electron Excitations in Solids; S.G. Louie. 8. Ab Initio Statistical Mechanics; J.D. Joannopoulos. 9. First Principles Molecular Dynamics with Variable Cell Shape; R. Wentzcovitch. 10. New Approach to Pseudopotential Construction; D. Hamann. II: Semiconductors, Insulators and Metals. 11. Raman Scattering in Semiconductors with Reduced Translational Invariance; M. Cardona. 12. New Prospective in Molecular Beam Growth; M. Balkanski, et al. 13. First Principles and Second Principles (Semiempirical) Pseudopotentials; A. Zunger. 14. Microscopic Theory of the Properties of Semiconductor Heterojunctions; M. Hybertsen. 15. Total Dielectric Function Treatment of Electron and Phonon Response in Solids; D. Penn, et al. 16. Unusual Properties of Impurities and Defects: Challenges and Opportunities; J. Chadi. 17. Boltzmann Theory and Resistivity of Metals; P. Allen. III: Surfaces, Interfaces and Clusters. 18. Origins and Consequences of Surface Stress; D. Vanderbilt. 19. First Principles Quasiparticle Calculations for Semiconductor Surfaces; J. Northrup. 20. Metal Surface Reconstructions; C.T. Chan, K.M. Ho. 21. Shell Structure in Metal Clusters; M.Y. Chou. 22. Electronics Properties in Quantum Dots; C.Y. Fong, et al. 23. Chemical Reactivity Theory for Physicists: A Work in Progress; M.H. Cohen, et al. IV: Materials Under Pressure. 24. High Pressure Phase Diagram of Silicon: A Model System in Condensed Matter Physics; G. Martinez. 25. Charge Transfer Gap Closure in Transition Metal Halides Under Pressure; A.L. Chen, P. Yu. 26. High Pressure Phases of Semiconductors; K.J. Chang. 27. Metallic Hydrogen; T. Barbee. 28. Ab Initio Pseudopotential Methods for Oxides: a-Quartz Near the Amorphous Transition; N. Binggeli, J.R. Chelikowsky. V: Superconductivity. 29. The Unusual High Temperature Superconductors: HgBa2Can-1CunO2n+2+&dgr; with n=1,2,3,...; P. Chu. 30. Intercalating High Tc Oxide Superconductors; A. Zettl, et al. 31. Regularities Among the Classes of High Temperature Superconductors: Questions of Pressure; W. Pickett, D.J. Singh. 32. Electronic Structure of Hole-Doped Copper Oxides and a New Mechanism of High Temperature Superconductivity; H. Kammura. VI: Fullerenes, Superhard Materials and other Novel Materials. 33. Electronic Structure of Fullerenes and Fullerides; S. Saito. 34. Superconductivity in Alkali Fullerenes;