A First-Principles Study of Cr Impurities in Iron.
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| Format: | Artículo científico |
| Language: | en |
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Sociedade Brasileira de Física
2006
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| _version_ | 1876472080168386560 |
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| author | C. Paduani |
| author_facet | C. Paduani |
| contents | A First-Principles Study of Cr Impurities in Iron. C. Paduani J. C. Krause Física, Astronomía y Matemáticas Iron chromium alloys Hyperfine field Transition metals Magnetic properties The first-principles molecular cluster discrete variational method (DV) is used to investigate the electronicstructure and local magnetic properties of Cr impurities in bcc iron and Fe/Cr interfaces. The spin polarizedcase is considered within the framework of the local-spin-density approximation of the density function theory.The effect on the local moment and hyperfine magnetic field (Fermi contact term) of adding Cr atoms in thevicinity of Fe atoms is investigated. For a Cr impurity in bcc iron the calculated magnetic moment and hyperfinefield is -0.62 µB and -300 kG, respectively. For pure chromium we obtained -0.49 µB and -67 kG. The Fe momentis sensitive to the separation between Cr atoms in the first shell of neighbors. 2006 artículo científico 0103-9733 https://www.redalyc.org/articulo.oa?id=46436625 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.4A Vol.36 |
| format | Artículo científico |
| id | redalyc_46436625 |
| institution | Redalyc |
| language | en |
| publishDate | 2006 |
| publisher | Sociedade Brasileira de Física |
| spellingShingle | A First-Principles Study of Cr Impurities in Iron. C. Paduani Física, Astronomía y Matemáticas Iron chromium alloys Hyperfine field Transition metals Magnetic properties A First-Principles Study of Cr Impurities in Iron. C. Paduani J. C. Krause Física, Astronomía y Matemáticas Iron chromium alloys Hyperfine field Transition metals Magnetic properties The first-principles molecular cluster discrete variational method (DV) is used to investigate the electronicstructure and local magnetic properties of Cr impurities in bcc iron and Fe/Cr interfaces. The spin polarizedcase is considered within the framework of the local-spin-density approximation of the density function theory.The effect on the local moment and hyperfine magnetic field (Fermi contact term) of adding Cr atoms in thevicinity of Fe atoms is investigated. For a Cr impurity in bcc iron the calculated magnetic moment and hyperfinefield is -0.62 µB and -300 kG, respectively. For pure chromium we obtained -0.49 µB and -67 kG. The Fe momentis sensitive to the separation between Cr atoms in the first shell of neighbors. 2006 artículo científico 0103-9733 https://www.redalyc.org/articulo.oa?id=46436625 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.4A Vol.36 |
| title | A First-Principles Study of Cr Impurities in Iron. |
| topic | Física, Astronomía y Matemáticas Iron chromium alloys Hyperfine field Transition metals Magnetic properties |
| url | https://www.redalyc.org/articulo.oa?id=46436625 |