Paper Title:
Formation and Migration Energy of Native Defects in Silicon Carbide from First Principles: An Overview
| Periodical | Defect and Diffusion Forum (Volumes 323 - 325) |
|---|---|
| Main Theme | Diffusion in Materials - DIMAT 2011 |
| Edited by | I. Bezverkhyy, S. Chevalier and O. Politano |
| Pages | 11-18 |
| DOI | 10.4028/www.scientific.net/DDF.323-325.11 |
| Citation | Guido Roma et al., 2012, Defect and Diffusion Forum, 323-325, 11 |
| Online since | April, 2012 |
| Authors | Guido Roma, Fabien Bruneval, Li Ao Ting, Olga Natalia Bedoya Martínez, Jean Paul Crocombette |
| Keywords | Ab Initio, Defect, Density Function Theory (DFT), Diffusion, Irradiation Effects, Kinetic, Silicon Carbide (SiC) |
| Price | US$ 28,- |
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Abstract
We present here an overview of native point defects calculations in silicon carbide using Density Functional Theory, focusing on defects energetics needed to understand self-diffusion. The goal is to assess the availability of data that are necessary in order to perform kinetic calculations to predict not only diffusion properties but also the evolution of defect populations under or after irradiation. We will discuss the spread of available data, comment on the main defect reactions that should be taken into account, and mention some of the most recent promising developments.
