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期刊名称: REVIEWS OF MODERN PHYSICS
Volume:86    Issue:1        Page:253-305
ISSN:0034-6861

First-principles calculations for point defects in solids期刊论文

作者: Freysoldt C Grabowski B Hickel T Neugebauer J Kresse G
DOI:10.1103/RevModPhys.86.253

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页码: 253-305
被引频次: 686
出版者: AMER PHYSICAL SOC,American Physical Society
期刊名称: REVIEWS OF MODERN PHYSICS
ISSN: 0034-6861
卷期: Volume:86    Issue:1
语言: English
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 (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.
相关主题: V SEMICONDUCTOR STRUCTURES, QUASI-PARTICLE ENERGIES, LOCAL VIBRATIONAL-MODES, WIDE-GAP MATERIALS, PHYSICS, MULTIDISCIPLINARY, MOLECULAR-BEAM EPITAXY, AB-INITIO CALCULATIONS, SCANNING-TUNNELING-MICROSCOPY, DENSITY-FUNCTIONAL THEORY, PERIODIC BOUNDARY-CONDITIONS, WAVE BASIS-SET, Energy of formation, Electronic structure, Crystal defects, Point defects, Semiconductors, Insulators, Mathematical models, Energy gaps (solid state), Impurity distribution, Thermodynamics, Usage, Analysis, Density functionals, Influence, Research, Structure,

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