Atomic-Scale Modeling of Nanosystems and Nanostructured Materials

by Carlo Massobrio (Editor), Hervé Bulou (Editor), Christine Goyhenex (Editor)

Overview

Understanding the structural organization of materials at the atomic scale is a lo- standing challenge of condensed matter physics and chemistry. By reducing the size of synthesized systems down to the nanometer, or by constructing them as collection of nanoscale size constitutive units, researchers are faced with the task of going beyond models and interpretations based on bulk behavior. Among the wealth of new materials having in common a “nanoscale” ngerprint, one can encounter systems intrinsically extending to a few nanometers (clusters of various compo- tions), systems featuring at least one spatial dimension not repeated periodically in space and assemblies of nanoscale grains forming extended compounds. For all these cases, there is a compelling need of an atomic-scale information combining knowledge of the topology of the system and of its bonding behavior, based on the electronic structure and its interplay with the atomic con gurations. Recent dev- opments in computer architectures and progresses in available computational power have made possible the practical realization of a paradygma that appeared totally unrealistic at the outset of computer simulations in materials science. This consists inbeing able to parallel (at least inprinciple) any experimental effort by asimulation counterpart, this occurring at the scale most appropriate to complement and enrich the experiment.

Product Details

ISBN-13:	9783642046490
Publisher:	Springer Berlin Heidelberg
Publication date:	02/05/2010
Series:	Lecture Notes in Physics , #795
Edition description:	2010
Pages:	371
Product dimensions:	6.30(w) x 9.20(h) x 1.00(d)

About the Author

Carlo Massobrio, Hervé Bulou and Christine Goyhenex have established their reputations in the area of atomic-scale modelling of materials, with about 200 papers published in international journals.

Areas covered by their research are the structural properties of nanosystems and disordered materials, with special interest for the mechanisms of diffusion and atomic migration at finite temperatures.

Table of Contents

Collective Electron Dynamics in Metallic and Semiconductor Nanostructures G. Manfredi P.-A. Hervieux Y. Yin N. Crouseilles 1

1 Introduction 2

2 Models for the Electron Dynamics 4

3 Spin Dynamics 28

4 Numerical Example: The Nonlinear Many-Electron Dynamics in an Anharmonic Quantum Well 35

5 Conclusions and Perspectives 39

References 41

Weak Chemical Interaction and van der Waals Forces: A Combined Density Functional and Intermolecular Perturbation Theory - Application to Graphite and Graphitic Systems Y.J. Dappe J. Ortega F. Flores 45

1 Introduction 46

2 Theory and Existing Models 47

3 DFT and Intermolecular Perturbation Theory: LCAO-S² + vdW, Application to Graphene 51

4 Graphitic Systems: The Case of Carbon Nanotubes and Fulletenes 65

5 Summary 75

References 76

Reactive Simulations for Biochemical Processes M. Boero 81

1 Introduction 81

2 Bridging Length and Timescales 83

3 Reactive Biochemical Systems 87

4 Conclusions 96

References 96

Molecular Dynamics Simulations of Liquid-Crystalline Dendritic Architectures C. Bourgogne I. Bury L. Gehringer A. Zelcer F. Cukiernik E. Terazzi B. Donnio D. Guillon 99

1 Introduction 100

2 Octopus Dendrimers 102

3 “Janus-Like” Diblock Codendrimers 107

4 Self-Organized Hybrid Siloxane-Triphenylene Star-Shaped Heptamer 1ll

5 Single Molecule Magnet 116

References 120

Surface Diffusion on Inhomogeneous Surfaces H. Bulou C. Goyhenex C. Massobrio 123

1 Introduction 123

2 Interatomic Potential 124

3 Methods 129

4 The Inhomogeneous Surfaces 133

5 Atomic Diffusion on Inhomogeneous Surfaces: Some Examples 139

6 Conclusions 156

References 157

Electronic, Magnetic and Spectroscopic Properties of Vanadium, Chromium and Manganese Nanostructures C. Demangeat J.C. Parlebas 161

1 Introduction 162

2 Trends of Magnetism Along the 3d Transition Metal Series 165

3 Vanadium Nanostructures 170

4 Chromium Nanostructures 176

5 Manganese Nanostructures 181

6 Concluding Remarks 191

References 192

Electronic Structure and Magnetism of Double Perovskite Systems D. Stoeffler 197

1 Introduction 198

2 Methodology 201

3 Bulk SCMO and SFMO 202

4 Multilayers with SFMO 215

5 Conclusion 224

References 225

Effect of Spin-Orbit Coupling on the Magnetic Properties of Materials: Theory M. Alouani N. Baadji S. Abdelouahed O. Bengone H. Dreyssé 228

1 Introduction 228

2 Methodological Developments 230

3 Density Functional Theory 230

4 Relativistic Effects 247

5 The FLAPW Method 255

6 The FLAPW Concept 260

7 Spin-Orbit Coupling and Magnetic Anisotropy 263

8 X-ray Magnetic Circular Dichroism 272

References 304

Effect of Spin-Orbit Coupling on the Magnetic Properties of Materials: Results M. Alouani N. Baadji S. Abdelouahed O. Bengone H. Dreyssé 309

1 Magnetic Anisotropy of Transition Metal Compounds 311

2 Thin Films and Alloys 313

3 Electronic Structure, XMCD of Sr₂FeMo0₆ 315

4 Electronic Structure, XMCD, and Magnetic Anisotropy of Rare Earth Compounds 320

5 Conclusion 337

References 338

Nanostructura Units in Disordered Network-Forming Materials and the Origin of Intermediate Range Order C. Massobrio 343

1 Introduction 344

2 Generalities on the Methodology 346

3 First-Principles Molecular Dynamics 347

4 Practical Implementation of FPMD to Disordered Network-Forming Materials 353

5 Structural Properties and the Intermediate Range Order 359

6 Chemical Sensitivity to Intermediate Range Order 364

7 Origin of the FSDP in S_cc(k) 369

8 Conclusions 372

References 373