Electronic Structure of Materials: 1st Edition (Hardback) book cover

Electronic Structure of Materials

1st Edition

By Rajendra Prasad

CRC Press

469 pages | 200 B/W Illus.

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Most textbooks in the field are either too advanced for students or don’t adequately cover current research topics. Bridging this gap, Electronic Structure of Materials helps advanced undergraduate and graduate students understand electronic structure methods and enables them to use these techniques in their work.

Developed from the author’s lecture notes, this classroom-tested book takes a microscopic view of materials as composed of interacting electrons and nuclei. It explains all the properties of materials in terms of basic quantities of electrons and nuclei, such as electronic charge, mass, and atomic number. Based on quantum mechanics, this first-principles approach does not have any adjustable parameters.

The first half of the text presents the fundamentals and methods of electronic structure. Using numerous examples, the second half illustrates applications of the methods to various materials, including crystalline solids, disordered substitutional alloys, amorphous solids, nanoclusters, nanowires, graphene, topological insulators, battery materials, spintronic materials, and materials under extreme conditions.

Every chapter starts at a basic level and gradually moves to more complex topics, preparing students for more advanced work in the field. End-of-chapter exercises also help students get a sense of numbers and visualize the physical picture associated with the problem. Students are encouraged to practice with the electronic structure calculations via user-friendly software packages.


"This book gives an excellent introduction to the electronic structure of materials for newcomers to the field. … very useful as a source of fundamental knowledge for theoretical calculations. … I can recommend this book without hesitation to all interested in electronic structure of materials, particularly to those entering the field. It is written at a level appropriate to advanced undergraduate and graduate students. Also, it is a good book for researchers with a chemistry, physics, or materials background."

MRS Bulletin, Volume 39, August 2014

Table of Contents


Quantum Description of Materials

Born–Oppenheimer Approximation

Hartree Method

Hartree–Fock (H–F) Method

Configuration Interaction (CI) Method

Application of Hartree Method to Homogeneous Electron Gas (HEG)

Application of H–F Method to HEG

Beyond the H–F Theory for HEG

Density Functional Theory

Thomas–Fermi Theory

Screening: An Application of Thomas–Fermi Theory

Hohenberg–Kohn Theorems

Derivation of Kohn–Sham (KS) Equations

Local Density Approximation (LDA)

Comparison of the DFT with the Hartree and H–F Theories

Comments on the KS Eigenvalues and KS Orbitals

Extensions to Magnetic Systems

Performance of the LDA/LSDA

Beyond LDA

Time-Dependent Density Functional Theory (TDDFT)

Energy Band Theory

Crystal Potential

Bloch’s Theorem

Brillouin Zone (BZ)

Spin–Orbit Interaction


Inversion Symmetry, Time Reversal, and Kramers’ Theorem

Band Structure and Fermi Surface

Density of States, Local Density of States, and Projected Density of States

Charge Density

Brillouin Zone Integration

Methods of Electronic Structure Calculations I

Empty Lattice Approximation

Nearly Free Electron (NFE) Model

Plane Wave Expansion Method

Tight-Binding Method

Hubbard Model

Wannier Functions

Orthogonalized Plane Wave (OPW) Method

Pseudopotential Method

Methods of Electronic Structure Calculations II

Scattering Approach to Pseudopotential

Construction of First-Principles Atomic Pseudopotentials

Secular Equation

Calculation of the Total Energy

Ultrasoft Pseudopotential and Projector-Augmented Wave Method

Energy Cutoff and k-Point Convergence

Nonperiodic Systems and Supercells

Methods of Electronic Structure Calculations III

Green’s Function

Perturbation Theory Using Green’s Function

Free Electron Green’s Function in Three Dimensions

Korringa−Kohn−Rostoker (KKR) Method

Linear Muffin-Tin Orbital (LMTO) Method

Augmented Plane Wave (APW) Method

Linear Augmented Plane Wave (LAPW) Method

Linear Scaling Methods

Disordered Alloys

Short- and Long-Range Order

An Impurity in an Ordered Solid

Disordered Alloy: General Theory

Application to the Single Band Tight-Binding Model of Disordered Alloy

Muffin-Tin Model: KKR-CPA

Application of the KKR-CPA: Some Examples

Beyond CPA

First-Principles Molecular Dynamics

Classical MD

Calculation of Physical Properties

First-Principles MD: Born–Oppenheimer Molecular Dynamics (BOMD)

First-Principles MD: Car–Parrinello Molecular Dynamics (CPMD)

Comparison of the BOMD and CPMD

Method of Steepest Descent (SD)

Simulated Annealing

Hellmann–Feynman Theorem

Calculation of Forces

Applications of the First-Principles MD

Materials Design Using Electronic Structure Tools

Structure–Property Relationship

First-Principles Approaches and Their Limitations

Problem of Length and Time Scales: Multi-Scale Approach

Applications of the First-Principles Methods to Materials Design

Amorphous Materials

Pair Correlation and Radial Distribution Functions

Structural Modeling

Anderson Localization

Structural Modeling of Amorphous Silicon and Hydrogenated Amorphous Silicon

Atomic Clusters and Nanowires

Jellium Model of Atomic Clusters

First-Principles Calculations of Atomic Clusters


Surfaces, Interfaces, and Superlattices

Geometry of Surfaces

Surface Electronic Structure

Surface Relaxation and Reconstruction



Graphene and Nanotubes


Carbon Nanotubes

Quantum Hall Effects and Topological Insulators

Classical Hall Effect

Landau Levels

Integer and Fractional Quantum Hall Effects (IQHE and FQHE)

Quantum Spin Hall Effect (QSHE)

Topological Insulators

Ferroelectric and Multiferroic Materials


Born Effective Charge

Ferroelectric Materials

Multiferroic Materials

High-Temperature Superconductors


Iron-Based Superconductors

Spintronic Materials

Magnetic Multilayers

Half-Metallic Ferromagnets (HMF)

Dilute Magnetic Semiconductors (DMS)

Battery Materials



Materials in Extreme Environments

Materials at High Pressures

Materials at High Temperatures

Appendix A: Electronic Structure Codes

Appendix B: List of Projects

Appendix C: Atomic Units

Appendix D: Functional, Functional Derivative, and Functional Minimization

Appendix E: Orthonormalization of Orbitals in the Car–Parrinello Method

Appendix F: Sigma (σ) and Pi (π) Bonds

Appendix G: sp, sp2, and sp3 Hybrids



Exercises and Further Reading appear at the end of each chapter.

About the Author

Rajendra Prasad is a professor of physics at the Indian Institute of Technology (IIT) Kanpur. He received a PhD in physics from the University of Roorkee (now renamed as IIT Roorkee) and completed postdoctoral work at Northeastern University. Dr. Prasad is a fellow of the National Academy of Sciences, India. Spanning over four decades, his research work focuses on the electronic structure of metals, disordered alloys, atomic clusters, transition metal oxides, ferroelectrics, multiferroics, and topological insulators.

Subject Categories

BISAC Subject Codes/Headings:
SCIENCE / Chemistry / General
SCIENCE / Physics
SCIENCE / Solid State Physics