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Preface; Contents; 1 Introduction; Abstract; 2 Methodology of Quantum Mechanics/Atomic Simulations; Abstract; 2.1 Method for Electronic Structure Calculation; 2.1.1 Fundamental Approximations for Electronic Structure Calculation; 2.1.2 Hartree-Fock Method; 2.1.3 Density-functional Theory; 2.2 First-Principles Calculation with Plane Wave Basis Set; 2.2.1 Kohn-Sham Equation; 2.2.2 Local Density Approximation; 2.2.3 Generalized Gradient Approximation; 2.2.4 Pseudopotential Method and Norm-Conserving Pseudopotential; 2.2.5 Hamiltonian in NCPP; 2.2.6 Ultrasoft Pseudopotential Method
2.2.7 Projector-augmented Wave Method2.2.8 All-Electron Method; 2.2.9 Beyond LDA and GGA; 2.2.10 Evaluation of Physical Quantities; 2.3 Semi-empirical and Empirical Theories for Nanostructure Properties; 2.3.1 Semi-empirical Calculation of Electronic State; 2.3.2 Atomistic Modeling Using Empirical Interatomic Potential; 2.4 Conclusion; Appendix: First-Principles and Ab Initio; References; 3 Ideal Strength in Low-Dimensional Nanostructures; Abstract; 3.1 Mechanical Properties of Nanostructures; 3.1.1 Ideal Strength; 3.1.2 Elastic Constants; 3.2 Ideal Understructure
3.2.1 Zero-Dimensional Understructure3.2.2 One-Dimensional Understructure; 3.2.3 Two-Dimensional Understructure; 3.2.4 Understructure of Two or More Elements; 3.3 Nanostructures with Ideal Shape; 3.3.1 Two-Dimensional Nanostructures; 3.3.2 One-Dimensional Nanostructures; 3.3.3 Zero-Dimensional Nanostructures; 3.4 Conclusion; References; 4 Strain Engineering on Nanosemiconductors; Abstract; 4.1 Strain Engineering on Semiconductors; 4.2 Bulk Semiconductors; 4.2.1 Bulk Semiconductors Subjected to External Strain; 4.2.2 Bulk Semiconductors with Internal Strain Fields; 4.3 Nanosemiconductors
4.3.1 Two-Dimensional Nanosemiconductors4.3.2 One-Dimensional Nanosemiconductors; 4.3.3 Zero-Dimensional Nanosemiconductors; 4.4 Conclusion; References; 5 Ferroelectric Nanostructures; Abstract; 5.1 Ferroelectricity in Bulk; 5.1.1 Ferroelectric Instability and Its Response to Strain; 5.1.2 Domain Structure and Domain Switching; 5.1.3 Effect of Defects; 5.2 Thin Film and Surface Property: Two-Dimensional Structure; 5.2.1 Ferroelectric Surface Structure; 5.2.2 Correlation Between Surface Structure and Internal Geometry; 5.2.3 Ferroelectric Thin-Film Capacitor
5.3 Nanowire and Nanotube: One-Dimensional Structure5.3.1 FE Structure in Perovskite Nanowire; 5.3.2 FE Perovskite Nanotube; 5.3.3 Strain Effect in Nanowire and Nanotube; 5.4 Nanodot: Zero-Dimensional Structure; 5.5 Conclusion; References; 6 Magnetism in Nanostructures; Abstract; 6.1 Magnetism in Bulk; 6.1.1 Magnetism and Its Response to Strain; 6.1.1.1 Effects of Defects; 6.2 Thin Film and Monolayer: Two-Dimensional Structure; 6.2.1 Thin Films and Surface Properties; 6.2.2 Monolayer; 6.3 Nanowire, Nanotube, and Atomic Chain: One-Dimensional Structure; 6.3.1 Nanowires; 6.3.2 Nanotubes
2.2.7 Projector-augmented Wave Method2.2.8 All-Electron Method; 2.2.9 Beyond LDA and GGA; 2.2.10 Evaluation of Physical Quantities; 2.3 Semi-empirical and Empirical Theories for Nanostructure Properties; 2.3.1 Semi-empirical Calculation of Electronic State; 2.3.2 Atomistic Modeling Using Empirical Interatomic Potential; 2.4 Conclusion; Appendix: First-Principles and Ab Initio; References; 3 Ideal Strength in Low-Dimensional Nanostructures; Abstract; 3.1 Mechanical Properties of Nanostructures; 3.1.1 Ideal Strength; 3.1.2 Elastic Constants; 3.2 Ideal Understructure
3.2.1 Zero-Dimensional Understructure3.2.2 One-Dimensional Understructure; 3.2.3 Two-Dimensional Understructure; 3.2.4 Understructure of Two or More Elements; 3.3 Nanostructures with Ideal Shape; 3.3.1 Two-Dimensional Nanostructures; 3.3.2 One-Dimensional Nanostructures; 3.3.3 Zero-Dimensional Nanostructures; 3.4 Conclusion; References; 4 Strain Engineering on Nanosemiconductors; Abstract; 4.1 Strain Engineering on Semiconductors; 4.2 Bulk Semiconductors; 4.2.1 Bulk Semiconductors Subjected to External Strain; 4.2.2 Bulk Semiconductors with Internal Strain Fields; 4.3 Nanosemiconductors
4.3.1 Two-Dimensional Nanosemiconductors4.3.2 One-Dimensional Nanosemiconductors; 4.3.3 Zero-Dimensional Nanosemiconductors; 4.4 Conclusion; References; 5 Ferroelectric Nanostructures; Abstract; 5.1 Ferroelectricity in Bulk; 5.1.1 Ferroelectric Instability and Its Response to Strain; 5.1.2 Domain Structure and Domain Switching; 5.1.3 Effect of Defects; 5.2 Thin Film and Surface Property: Two-Dimensional Structure; 5.2.1 Ferroelectric Surface Structure; 5.2.2 Correlation Between Surface Structure and Internal Geometry; 5.2.3 Ferroelectric Thin-Film Capacitor
5.3 Nanowire and Nanotube: One-Dimensional Structure5.3.1 FE Structure in Perovskite Nanowire; 5.3.2 FE Perovskite Nanotube; 5.3.3 Strain Effect in Nanowire and Nanotube; 5.4 Nanodot: Zero-Dimensional Structure; 5.5 Conclusion; References; 6 Magnetism in Nanostructures; Abstract; 6.1 Magnetism in Bulk; 6.1.1 Magnetism and Its Response to Strain; 6.1.1.1 Effects of Defects; 6.2 Thin Film and Monolayer: Two-Dimensional Structure; 6.2.1 Thin Films and Surface Properties; 6.2.2 Monolayer; 6.3 Nanowire, Nanotube, and Atomic Chain: One-Dimensional Structure; 6.3.1 Nanowires; 6.3.2 Nanotubes