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Fundamentals of zinc oxide as a semiconductor
In the past ten years we have witnessed a revival of, and subsequent rapid expansion in, the research on zinc oxide (ZnO) as a semiconductor. Being initially considered as a substrate for GaN andExpand
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First-principles calculations for defects and impurities: Applications to III-nitrides
First-principles calculations have evolved from mere aids in explaining and supporting experiments to powerful tools for predicting new materials and their properties. In the first part of thisExpand
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First-principles calculations for point defects in solids
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 aExpand
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First-principles study of native point defects in ZnO
The characterization of native point defects in ZnO is still a question of debate. For example, experimental evidence for ZnO with an excess of Zn is inconclusive as to whether the dominant defectsExpand
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Gallium vacancies and the yellow luminescence in GaN
We have investigated native defects and native defect‐impurity complexes as candidate sources for the yellow luminescence in GaN. Using state‐of‐the‐art first‐principles calculations, we find strongExpand
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New insights into the role of native point defects in ZnO
Using first-principles methods based on density functional theory and pseudopotentials, we have performed a detailed study of native point defects in ZnO. Contrary to the conventional wisdom, we findExpand
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Energy levels of isolated interstitial hydrogen in silicon
This paper first describes the quantitative determination of the static and dynamic properties of the locally stable states of monatomic hydrogen dissolved in crystalline silicon: H 1 ,H 0 , and H 2Expand
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Carbon impurities and the yellow luminescence in GaN
Using hybrid functional calculations we investigate the effects of carbon on the electrical and optical properties of GaN. In contrast to the currently accepted view that C substituting for N (CN) isExpand
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Oxygen vacancies and donor impurities in β-Ga2O3
Using hybrid functionals we have investigated the role of oxygen vacancies and various impurities in the electrical and optical properties of the transparent conducting oxide β-Ga2O3. We find thatExpand
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Oxygen vacancies in ZnO
The electronic properties of ZnO have traditionally been explained by invoking intrinsic defects. In particular, the frequently observed unintentional n-type conductivity has often been attributed toExpand
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