Advanced Calculations for Defects in Materials

Defects strongly affect properties of materials. For example, doping a semiconductor with a small number of impurity atoms leads to a significant change of its conductivity making such materials useful for technological applications.

Advanced Calculations for Defects in Materials

This book investigates the possible ways of improvement by applying more sophisticated electronic structure methods as well as corrections and alternatives to the supercell model. In particular, the merits of hybrid and screened functionals, as well as of the +U methods are assessed in comparison to various perturbative and Quantum Monte Carlo many body theories. The inclusion of excitonic effects is also discussed by way of solving the Bethe-Salpeter equation or by using time-dependent DFT, based on GW or hybrid functional calculations. Particular attention is paid to overcome the side effects connected to finite size modeling. The editors are well known authorities in this field, and very knowledgeable of past developments as well as current advances. In turn, they have selected respected scientists as chapter authors to provide an expert view of the latest advances. The result is a clear overview of the connections and boundaries between these methods, as well as the broad criteria determining the choice between them for a given problem. Readers will find various correction schemes for the supercell model, a description of alternatives by applying embedding techniques, as well as algorithmic improvements allowing the treatment of an ever larger number of atoms at a high level of sophistication.

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Advanced Calculations for Defects in Materials
Language: en
Pages: 402
Authors: Audrius Alkauskas, Peter Deák, Jörg Neugebauer, Alfredo Pasquarello, Chris G. Van de Walle
Categories: Science
Type: BOOK - Published: 2011-05-16 - Publisher: John Wiley & Sons

This book investigates the possible ways of improvement by applying more sophisticated electronic structure methods as well as corrections and alternatives to the supercell model. In particular, the merits of hybrid and screened functionals, as well as of the +U methods are assessed in comparison to various perturbative and Quantum
Uncertainty Quantification of Stochastic Defects in Materials
Language: en
Pages: 210
Authors: Liu Chu
Categories: Technology & Engineering
Type: BOOK - Published: 2021-12-16 - Publisher: CRC Press

Uncertainty Quantification of Stochastic Defects in Materials investigates the uncertainty quantification methods for stochastic defects in material microstructures. It provides effective supplementary approaches for conventional experimental observation with the consideration of stochastic factors and uncertainty propagation. Pursuing a comprehensive numerical analytical system, this book establishes a fundamental framework for this
Advanced Methods in Materials Processing Defects
Language: en
Pages: 422
Authors: M. Predeleanu, P. Gilormini
Categories: Technology & Engineering
Type: BOOK - Published: 1997-06-18 - Publisher: Elsevier

This collection of papers focus on advanced methods for predicting and avoiding the occurrence of defects in manufactured products. A new feature is included, namely, the influence of the processing-induced defects on the integrity of structures. The following topics are developed: damage modeling; damage evaluation and rupture; strain localization and
Defects in Two-Dimensional Materials
Language: en
Pages: 432
Authors: Rafik Addou, Luigi Colombo
Categories: Technology & Engineering
Type: BOOK - Published: 2022-03-01 - Publisher: Elsevier

Defects in Two-Dimensional Materials addresses the fundamental physics and chemistry of defects in 2D materials and their effects on physical, electrical and optical properties. The book explores 2D materials such as graphene, hexagonal boron nitride (h-BN) and transition metal dichalcogenides (TMD). This knowledge will enable scientists and engineers to tune
Characterization of Defects in Materials
Language: en
Pages: 532
Authors: Richard W. Siegel, Robert Sinclair, Julia Randall Weertman
Categories: Technology & Engineering
Type: BOOK - Published: 1987 - Publisher:

Books about Characterization of Defects in Materials