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First-principles Study of Hydrogen Impurity in GaN
http://hdl.handle.net/2297/48732
http://hdl.handle.net/2297/487329b2598d9-785d-4454-9845-3d9ab145234c
名前 / ファイル | ライセンス | アクション |
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ISCS2015Proceedings-86-93.pdf (810.5 kB)
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Item type | 報告書 / Research Paper(1) | |||||
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公開日 | 2017-10-03 | |||||
タイトル | ||||||
タイトル | First-principles Study of Hydrogen Impurity in GaN | |||||
言語 | ||||||
言語 | eng | |||||
資源タイプ | ||||||
資源タイプ識別子 | http://purl.org/coar/resource_type/c_18ws | |||||
資源タイプ | research report | |||||
書誌情報 |
Recent development in computational science 巻 6, p. 86-93, 発行日 2015-05-31 |
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ISSN | ||||||
収録物識別子タイプ | ISSN | |||||
収録物識別子 | 2223-0785 | |||||
出版者 | ||||||
出版者 | Kanazawa e-Publishing | |||||
抄録 | ||||||
内容記述タイプ | Abstract | |||||
内容記述 | Gallium nitride (GaN) is a wide-band gap (Eg=3.4eV) semiconductor and is a candi-date for high-power devices. As an impurity, hydrogen (H) plays an important role in GaN-based devices. We perform first-principles calculations to investigate the stable geometry of H impurity. We carry out the density-functional calculations within the generalized gradient approximation (GGA) using PHASE/0. We find that the bond-center site is the most stable site for H+, whereas the trigonal channel at the center of wurtzite, where the hydrogen has three nearest Ga atoms, is the most stable for H0 and H−, which is consistent with the results of past theoretical studies. We discuss some details of optimized geometries and find that these geometries does not contradict with the results of µSR. We confirm that the present supercell model well describes the impurity state and conclude that the hydrogen impurity has a negative-U property in GaN, which is consistent with the past theoretical studies | |||||
内容記述 | ||||||
内容記述タイプ | Other | |||||
内容記述 | Selected Papers from the International Symposium on Computational Science - International Symposium on Computational Science Kanazawa University, Japan | |||||
権利 | ||||||
権利情報 | Organizing Committee of ISCS 2015 | |||||
著者版フラグ | ||||||
出版タイプ | VoR | |||||
出版タイプResource | http://purl.org/coar/version/c_970fb48d4fbd8a85 |