First-principles calculations for point defects in solids

晶体缺陷 物理 密度泛函理论 统计物理学 半导体 电子结构 形式主义(音乐) 带隙 理论物理学 凝聚态物理 量子力学 艺术 音乐剧 视觉艺术
作者
Christoph Freysoldt,Blazej Grabowski,Tilmann Hickel,Jörg Neugebauer,Georg Kresse,Anderson Janotti,Chris G. Van de Walle
出处
期刊:Reviews of Modern Physics [American Physical Society]
卷期号:86 (1): 253-305 被引量:2316
标识
DOI:10.1103/revmodphys.86.253
摘要

Point defects and impurities strongly affect the physical properties of materials and have a decisive impact on their performance in applications. First-principles calculations have emerged as a powerful approach that complements experiments and can serve as a predictive tool in the identification and characterization of defects. The theoretical modeling of point defects in crystalline materials by means of electronic-structure calculations, with an emphasis on approaches based on density functional theory (DFT), is reviewed. A general thermodynamic formalism is laid down to investigate the physical properties of point defects independent of the materials class (semiconductors, insulators, and metals), indicating how the relevant thermodynamic quantities, such as formation energy, entropy, and excess volume, can be obtained from electronic structure calculations. Practical aspects such as the supercell approach and efficient strategies to extrapolate to the isolated-defect or dilute limit are discussed. Recent advances in tractable approximations to the exchange-correlation functional ($\mathrm{DFT}+U$, hybrid functionals) and approaches beyond DFT are highlighted. These advances have largely removed the long-standing uncertainty of defect formation energies in semiconductors and insulators due to the failure of standard DFT to reproduce band gaps. Two case studies illustrate how such calculations provide new insight into the physics and role of point defects in real materials.
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