Quantum Theory of Real Materials (Google eBook)

Front Cover
James R. Chelikowsky, Steven G. Louie
Springer Science & Business Media, Feb 29, 1996 - Science - 549 pages
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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.
  

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Contents

From First Principles to Predictions of New Properties
1
Density Functional Theory and Computational Materials Physics
13
Modeling Materials by Ab Initio Molecular Dynamics
23
Empirical Pseudopotentials for Semiconductors
39
Total Energy Calculation of Solids Using Pseudopotentials
53
Quantum Monte Carlo Methods
67
Quasiparticle Theory of Electron Excitations in Solids
83
Ab Initio Statistical Mechanics
101
Metal Surface Reconstructions
273
Shell Structure in Metal Clusters
287
Electronic Properties in Quantum Dots
299
Chemical Reactivity Theory for Physicists A Work in Progress
315
High Pressure Phase Diagram of Silicon A Model System in Condensed Matter Physics
335
Chargetransfer Gap Closure in Transition Metal Halides Under Pressure
349
High Pressure Phases of Semiconductors
363
Metallic Hydrogen
377

First Principles Molecular Dynamics with Variable Cell Shape
113
New Approach to Pseudopotential Construction
129
Raman Scattering in Semiconductors with Reduced Translational Invariance
141
New Prospective in Molecular Beam Growth
165
First Principles and Second Principles Semiempirical Pseudopotentials
173
Microscopic Theory of the Properties of Semiconductor Heterojunctions
189
Total Dielectric Function Treatment of Electron and Phonon Response in Solids
201
Unusual Properties of Impurities and Defects Challenges and Opportunities
211
Boltzmann Theory and Resistivity of Metals
219
Origins and Consequences of Surface Stress
251
First Principles Quasiparticle Calculations for Semiconductor Surfaces
261
Ab Initio Pseudopotential Methods for Oxides 𝛼Quartz Near the Amorphous Transition
387
The Unusual High Temperature Superconductors HgBa2Can1CunO2n+2+8 With n123
411
Intercalating High Tc Oxide Superconductors
425
Regularities Among the Classes of High Temperature Superconductors Questions of Pressure
449
Electronic Structures of HoleDoped Copper Oxides and a New Mechanism of High Temperature Superconductivity
465
Electronic Structure of Fullerenes and Fullerides
491
Superconductivity in Alkali Fullerides
503
Photoemission and Optical Properties of C60 Fullerites
515
Predicting New Hard Materiacals
531
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Page 528 - This work performed under the auspices of the US Department of Energy by Lawrence Livermore National Laboratory under contract No.
Page 542 - KM Yu, ML Cohen, EE Haller, WL Hansen, AY Liu and IC Wu, Phys. Rev. B 49, 5034 (1994) 8.

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