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1 | (4) |
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2 Methodology of Quantum Mechanics/Atomic Simulations |
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5 | (30) |
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2.1 Method for Electronic Structure Calculation |
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5 | (4) |
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2.1.1 Fundamental Approximations for Electronic Structure Calculation |
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6 | (1) |
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2.1.2 Hartree-Fock Method |
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6 | (2) |
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2.1.3 Density-functional Theory |
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8 | (1) |
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2.2 First-Principles Calculation with Plane Wave Basis Set |
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9 | (19) |
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9 | (1) |
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2.2.2 Local Density Approximation |
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10 | (3) |
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2.2.3 Generalized Gradient Approximation |
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13 | (1) |
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2.2.4 Pseudopotential Method and Norm-Conserving Pseudopotential |
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14 | (1) |
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2.2.5 Hamiltonian in NCPP |
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15 | (3) |
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2.2.6 Ultrasoft Pseudopotential Method |
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18 | (2) |
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2.2.7 Projector-augmented Wave Method |
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20 | (2) |
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2.2.8 All-Electron Method |
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22 | (1) |
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23 | (1) |
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2.2.10 Evaluation of Physical Quantities |
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24 | (4) |
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2.3 Semi-empirical and Empirical Theories for Nanostructure Properties |
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28 | (4) |
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2.3.1 Semi-empirical Calculation of Electronic State |
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28 | (3) |
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2.3.2 Atomistic Modeling Using Empirical Interatomic Potential |
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31 | (1) |
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32 | (3) |
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33 | (2) |
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3 Ideal Strength in Low-Dimensional Nanostructures |
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35 | (32) |
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3.1 Mechanical Properties of Nanostructures |
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35 | (5) |
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35 | (4) |
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39 | (1) |
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40 | (5) |
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3.2.1 Zero-Dimensional Understructure |
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40 | (1) |
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3.2.2 One-Dimensional Understructure |
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41 | (2) |
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3.2.3 Two-Dimensional Understructure |
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43 | (1) |
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3.2.4 Understructure of Two or More Elements |
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44 | (1) |
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3.3 Nanostructures with Ideal Shape |
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45 | (19) |
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3.3.1 Two-Dimensional Nanostructures |
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46 | (10) |
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3.3.2 One-Dimensional Nanostructures |
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56 | (7) |
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3.3.3 Zero-Dimensional Nanostructures |
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63 | (1) |
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64 | (3) |
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65 | (2) |
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4 Strain Engineering on Nanosemiconductors |
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67 | (30) |
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4.1 Strain Engineering on Semiconductors |
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67 | (1) |
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68 | (6) |
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4.2.1 Bulk Semiconductors Subjected to External Strain |
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68 | (3) |
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4.2.2 Bulk Semiconductors with Internal Strain Fields |
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71 | (3) |
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74 | (20) |
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4.3.1 Two-Dimensional Nanosemiconductors |
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74 | (6) |
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4.3.2 One-Dimensional Nanosemiconductors |
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80 | (10) |
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4.3.3 Zero-Dimensional Nanosemiconductors |
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90 | (4) |
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94 | (3) |
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94 | (3) |
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5 Ferroelectric Nanostructures |
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97 | (44) |
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5.1 Ferroelectricity in Bulk |
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97 | (6) |
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5.1.1 Ferroelectric Instability and Its Response to Strain |
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97 | (1) |
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5.1.2 Domain Structure and Domain Switching |
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98 | (4) |
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102 | (1) |
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5.2 Thin Film and Surface Property: Two-Dimensional Structure |
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103 | (17) |
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5.2.1 Ferroelectric Surface Structure |
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103 | (5) |
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5.2.2 Correlation Between Surface Structure and Internal Geometry |
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108 | (6) |
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5.2.3 Ferroelectric Thin-Film Capacitor |
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114 | (6) |
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5.3 Nanowire and Nanotube: One-Dimensional Structure |
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120 | (14) |
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5.3.1 FE Structure in Perovskite Nanowire |
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120 | (4) |
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5.3.2 FE Perovskite Nanotube |
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124 | (4) |
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5.3.3 Strain Effect in Nanowire and Nanotube |
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128 | (6) |
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5.4 Nanodot: Zero-Dimensional Structure |
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134 | (3) |
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137 | (4) |
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137 | (4) |
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6 Magnetism in Nanostructures |
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141 | (24) |
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141 | (5) |
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6.1.1 Magnetism and Its Response to Strain |
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141 | (5) |
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6.2 Thin Film and Monolayer: Two-Dimensional Structure |
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146 | (8) |
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6.2.1 Thin Films and Surface Properties |
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146 | (3) |
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149 | (5) |
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6.3 Nanowire, Nanotube, and Atomic Chain: One-Dimensional Structure |
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154 | (8) |
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154 | (1) |
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155 | (4) |
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159 | (3) |
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6.4 Atomic Cluster: Zero-Dimensional Structure |
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162 | (1) |
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163 | (2) |
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163 | (2) |
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7 Multiferroic Nanostructures |
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165 | (28) |
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7.1 Multiferroicity in Bulk |
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165 | (7) |
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7.1.1 Multiferroic Properties and Response to Strain |
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165 | (2) |
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7.1.2 Multiferroic Domains and Domain Walls |
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167 | (2) |
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169 | (3) |
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7.2 Multiferroicity in Nanostructures |
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172 | (9) |
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7.2.1 Nanofilms and Surface Properties: Two-Dimensional Structure |
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172 | (5) |
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7.2.2 Nanowires: One-Dimensional Structure |
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177 | (4) |
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7.3 Extrinsic (Defect-Induced) Multiferroics in Atomic Scales |
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181 | (9) |
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7.3.1 Multiferroic Grain Boundaries with Oxygen Vacancies |
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182 | (3) |
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7.3.2 Multiferroic Vacancies at Ferroelectric Oxide Surfaces |
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185 | (3) |
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7.3.3 Strain-Induced Multiferroic Transitions |
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188 | (2) |
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190 | (3) |
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190 | (3) |
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8 Ferroic Nanometamaterials and Composites |
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193 | |
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8.1 Ferroic Nanometamaterials from Phase-Field Modeling |
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193 | (8) |
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8.1.1 Phase-Field Modeling of Ferroelectrics |
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194 | (2) |
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8.1.2 Phase-field Modeling of Ferromagnetic Systems |
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196 | (3) |
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8.1.3 Phase-field Modeling of Multiferroic Composites |
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199 | (2) |
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8.2 Nanometamaterials of Ferroelectrics |
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201 | (9) |
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8.2.1 Unusual Domain Patterning in Nanometamaterials |
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201 | (3) |
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8.2.2 Tunable Polar and Toroidal Electromechanical Properties |
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204 | (2) |
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8.2.3 Multiple Hysteresis Behaviors |
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206 | (4) |
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8.3 Multiferroic Nanocomposites |
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210 | (2) |
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212 | |
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213 | |