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Description
Calculations and Simulations of Low-Dimensional Materials
A comprehensive guide to methods for calculating and simulating the properties of low-dimensional materials
Two-dimensional materials are those, such as graphene and 2D oxides, whose thickness is so small as to approach the atomic scale. Potential applications for these materials exist in an enormous range of scientific and industrial fields. A previous era of low-dimensional materials focused on direct experimentation to demonstrate the properties, reactions, and potential applications of these materials; however, in recent years, calculation and simulation have been shown to have considerable predictive power, reducing the period between design and deployment of these potentially critical materials.
Calculations and Simulations of Low-Dimensional Materials offers the first comprehensive survey of this exciting new approach to low-dimensional materials. It guides readers through the foundational physics and through a range of calculation and simulation methods, each with different predictive capacities. Mastery of these methods will enable readers to narrowly tailor the properties of particular materials towards real-world applications, providing confidence in the underlying mechanics and in the range of possible outcomes.
Calculations and Simulations of Low-Dimensional Materials readers will also find:
- Broad coverage of material properties, including electronic, spin, magnetic, photonic, optical, electrochemical and transport properties
- Discussion of potential applications in areas such as electronics, spintronics, and valleytronics
- Examination of further potential applications regarding quantum Hall phase, photonics, optoelectronics, multiferroic, and photocatalysis
Calculations and Simulations of Low-Dimensional Materials is a useful reference for materials scientists, electrochemists, inorganic chemists, physical chemists, photochemists, and the libraries that support these professions.
Table of Contents
Preface ix
1 An Introduction to Density Functional Theory (DFT)and Derivatives 1
1.1 The Problem of a N-electron System 1
1.2 The Thomas–Fermi Theory for Electron Density 3
1.3 The First Hohenberg–Kohn Theorem 3
1.4 The Second Hohenberg–Kohn Theorem 5
1.5 The Kohn–Sham Equations 5
1.6 The Local Density Approximation(LDA) 7
1.7 The Generalized Gradient Approximation (GGA) 8
1.8 The LDA+U Method 8
1.9 The Heyd–Scuseria–Ernzerh of Density Functional 9
1.10 Introduction to k•p Perturbation Theory 11
2 New Physical Effects Based on Band Structure 17
2.1 Valley Physics 17
2.2 Rashba Effects 43
3 Ferromagnetic Order in Two-and One-Dimensional Materials 65
3.1 Intrinsic Ferromagnetic Order in 2D Materials 66
3.2 Intrinsic Ferromagnetic Order in 1D Molecular Nanowires 73
4 Two-Dimensional Topological States 81
4.1 Topological Insulators 82
4.2 Topological Crystalline Insulators 91
4.3 Quantum Anomalous Hall Effect 103
4.4 Antiferromagnetic Topological Insulators 107
4.5 Mixed Topological Semimetals 113
5 Calculation of Excited-State Properties 123
5.1 Green's Function Many-Body Perturbation Theory 123
5.2 Excitonic Effects and Band Gap Renormalization in Two-Dimensional Materials 130
5.3 Electron–Phonon Effects on the Excited-state Properties 133
5.4 Nonlinear Optical Response 136
5.5 Optical Properties of van der Waals Heterostructures of Two-Dimensional Materials 137
6 Charge Carrier Dynamics from Simulations 145
6.1 Time-Dependent Density Functional Theory and Nonadiabatic Molecular Dynamics 145
6.2 Applications of TDDFT and NAMD in Two-Dimensional Materials 148
7 Simulations for Photocatalytic Materials 159
7.1 Photocatalysis and Photocatalytic Reactions 159
7.2 Photoresponsivity and Photocurrent from Simulations 164
7.3 Simulation for Localized Surface Plasm on Resonance 174
8 Simulations for Electrochemical Reactions 195
8.1 Single-atom Catalysts 195
8.2 Stability of Catalyst 197
8.3 Electrochemical Reactions 199
References 232
Index 239
