Application to Impurities, Defects, and Surfaces

Wai-yim Ching and Paul Rulis

in Electronic Structure Methods for Complex Materials

Published in print May 2012 | ISBN: 9780199575800
Published online September 2012 | e-ISBN: 9780191740992 | DOI:
Application to Impurities, Defects, and Surfaces

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Crystal imperfection is pervasive in all types of materials. Localized defects, extended defects, impurities, and surfaces can profoundly affect the properties and applications of many materials. Ab initio calculations of materials with defects, surfaces, and interfaces that rely on periodic boundary conditions must use sufficiently large supercells to minimize the defect-defect interactions. The OLCAO method is ideally suited for such calculations. This chapter discusses the application to several cases of vacancies, impurities, surfaces, and interfaces. Grain boundaries (GBs) in crystals are considered to be a kind of extended defect and are thus included. The presence of defects modifies the local atomic scale structure of a perfect crystal and geometry optimization must be carried out before any electronic structure calculations can be done. Many of the recent OLCAO calculations on defects relied on structural optimizations carried out by other efficient ab initio methods such as VASP.

Keywords: isolated vacancy; substitutional impurity; vacancy-impurity complex; grain boundaries; surfaces; interfaces

Chapter.  9917 words.  Illustrated.

Subjects: Condensed Matter Physics

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