A First Principles Investigation of Mercuric Iodide: Bulk Properties and Intrinsic Defects
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| Format: | Artículo científico |
| Langue: | en |
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Sociedade Brasileira de Física
2004
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| _version_ | 1876488148794474496 |
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| author | F. Ayres |
| author_facet | F. Ayres |
| contents | A First Principles Investigation of Mercuric Iodide: Bulk Properties and Intrinsic Defects F. Ayres W. V. M. Machado J. F. Justo L. V. C. Assali Física, Astronomía y Matemáticas We carried a theoretical investigation on the properties of mercuric iodide in the red tetragonal crystallinephase, and its respective intrinsic defects. Our calculations were performed using the ab initio spin-polarizedfull-potential linearized augmented plane wave method, and taking into account full atomic relaxation. Theresults on the structural, electronic, and optical properties were compared to available experimental data. 2004 artículo científico 0103-9733 https://www.redalyc.org/articulo.oa?id=46434441 en http://www.redalyc.org/revista.oa?id=464 Brazilian Journal of Physics application/pdf Sociedade Brasileira de Física Brazilian Journal of Physics (Brasil) Num.2B Vol.34 |
| format | Artículo científico |
| id | redalyc_46434441 |
| institution | Redalyc |
| language | en |
| publishDate | 2004 |
| publisher | Sociedade Brasileira de Física |
| spellingShingle | A First Principles Investigation of Mercuric Iodide: Bulk Properties and Intrinsic Defects F. Ayres Física, Astronomía y Matemáticas A First Principles Investigation of Mercuric Iodide: Bulk Properties and Intrinsic Defects F. Ayres W. V. M. Machado J. F. Justo L. V. C. Assali Física, Astronomía y Matemáticas We carried a theoretical investigation on the properties of mercuric iodide in the red tetragonal crystallinephase, and its respective intrinsic defects. Our calculations were performed using the ab initio spin-polarizedfull-potential linearized augmented plane wave method, and taking into account full atomic relaxation. Theresults on the structural, electronic, and optical properties were compared to available experimental data. 2004 artículo científico 0103-9733 https://www.redalyc.org/articulo.oa?id=46434441 en http://www.redalyc.org/revista.oa?id=464 Brazilian Journal of Physics application/pdf Sociedade Brasileira de Física Brazilian Journal of Physics (Brasil) Num.2B Vol.34 |
| title | A First Principles Investigation of Mercuric Iodide: Bulk Properties and Intrinsic Defects |
| topic | Física, Astronomía y Matemáticas |
| url | https://www.redalyc.org/articulo.oa?id=46434441 |