Materials modelling using density functional theory : properties and predictions / Feliciano Giustino.

Includes bibliographical references and index.

Print version record.

Cover; Preface; Acknowledgments; Contents; Notation; 1 Computational materials modelling from first principles; 1.1 Density functional theory; 1.2 Examples of materials modelling from first principles; 1.3 Timeline of DFT calculations in materials modelling; 1.4 Reasons behind the popularity of density functional theory; 1.5 Atomistic materials modelling and emergent properties; 2 Many-body Schrödinger equation; 2.1 The Coulomb interaction; 2.2 Many-body Schrödinger equation; 2.3 Atomic units; 2.4 Clamped nuclei approximation; 2.5 Independent electrons approximation; 2.6 Exclusion principle.

2.7 Mean-field approximation2.8 Hartree -- Fock equations; 2.9 Kohn -- Sham equations; 3 Density functional theory; 3.1 Total energy of the electronic ground state; 3.2 Kohn -- Sham equations; 3.3 The local density approximation; 3.4 Self-consistent calculations; 3.5 Remit of density functional theory and limitations; 4 Equilibrium structures of materials: fundamentals; 4.1 The adiabatic approximation; 4.2 Atomic forces; 4.3 Calculating atomic forces using classical electrostatics; 4.4 How to find the equilibrium configuration using calculated forces.

5 Equilibrium structures of materials: calculations vs. experiment5.1 Structure of molecules; 5.2 Structure of crystals; 5.3 Comparison of DFT structures with X-ray crystallography; 5.4 Structure of surfaces; 5.5 Comparison of DFT surface reconstructions with STM; 6 Elastic properties of materials; 6.1 Elastic deformations; 6.2 Intuitive notions of stress and strain using computer experiments; 6.3 General formalism for the elastic properties of solids; 6.4 Calculating elastic constants using the DFT total energy; 6.5 Examples of calculations of elastic constants; 6.6 The stress theorem.

6.7 DFT predictions for materials under extreme conditions7 Vibrations of molecules and solids; 7.1 Heuristic notion of atomic vibrations; 7.2 Formal theory of vibrations for classical nuclei; 7.3 Calculations of vibrational eigenmodes and eigenfrequencies; 7.4 Vibrations of crystalline solids; 8 Phonons, vibrational spectroscopy and thermodynamics; 8.1 Basics of Raman and neutron scattering spectroscopy; 8.2 Going beyond the classical approximation for nuclei; 8.3 Vibrons and phonons; 8.4 Phonon density of states; 8.5 Phonon DOS and pressure -- temperature phase diagrams.

9 Band structures and photoelectron spectroscopy9.1 Kohn -- Sham energies and wavefunctions; 9.2 Calculation of band structures using DFT; 9.3 Basics of angle-resolved photoelectron spectroscopy; 9.4 Metals, insulators and semiconductors; 9.5 The band gap problem; 10 Dielectric function and optical spectra; 10.1 The dielectric function of a model solid; 10.2 General properties of the dielectric function; 10.3 Using DFT to calculate dielectric functions; 10.4 Advanced concepts in the theory of the dielectric function; 11 Density functional theory and magnetic materials.

This book is an introduction to the quantum theory of materials and first-principles computational materials modelling. It explains how to use density functional theory as a practical tool for calculating the properties of materials without using any empirical parameters. The structural, mechanical, optical, electrical, and magnetic properties of materials are described within a single unified conceptual framework, rooted in the Schrodinger equation of quantum mechanics, and powered by density functional theory. This book is intended for senior undergraduate and first-year graduate students in.

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