Ab initio calculation of the electronic structure of Fe and Cr interlayers
The band structure, 'diversity of structure and various band gaps have been calculated using ab initio density functional theory (DFT) for some interlayer structures consisting of Fe and Cr atoms, viz. (a) Fe-Cr, (b) Fe-Fe-Cr-Cr and (c) Fe-Fe- Cr-Cr-Fe-Fe-Cr-Cr. Calculations have been done...
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| Format: | Conference or Workshop Item |
| Language: | English |
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2010
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| Online Access: | http://eprints.um.edu.my/11259/1/Ab_initio_calculation_of_the_electronic_structure_of_Fe_and_Cr_inter_layers.pdf |
| _version_ | 1796946209437384704 |
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| author | Ahmad Zabidi, N. Abu Kassim, H. Shrivastava, K.N. |
| author_facet | Ahmad Zabidi, N. Abu Kassim, H. Shrivastava, K.N. |
| author_sort | Ahmad Zabidi, N. |
| collection | UM |
| description | The band structure, 'diversity of structure and various band
gaps have been calculated using ab initio density functional
theory (DFT) for some interlayer structures consisting of Fe
and Cr atoms, viz. (a) Fe-Cr, (b) Fe-Fe-Cr-Cr and (c) Fe-Fe-
Cr-Cr-Fe-Fe-Cr-Cr. Calculations have been done for spinpolarized as well as unpolarized orbitals. The spins are shown to affect the band gaps and resistivity considerably. As a test, We also obtained the band structure of Fe and Cr bulk unit cells. An effort is made to discuss the resistivity as a function of spin. |
| first_indexed | 2024-03-06T05:28:13Z |
| format | Conference or Workshop Item |
| id | um.eprints-11259 |
| institution | Universiti Malaya |
| language | English |
| last_indexed | 2024-03-06T05:28:13Z |
| publishDate | 2010 |
| record_format | dspace |
| spelling | um.eprints-112592014-12-18T03:07:59Z http://eprints.um.edu.my/11259/ Ab initio calculation of the electronic structure of Fe and Cr interlayers Ahmad Zabidi, N. Abu Kassim, H. Shrivastava, K.N. QC Physics The band structure, 'diversity of structure and various band gaps have been calculated using ab initio density functional theory (DFT) for some interlayer structures consisting of Fe and Cr atoms, viz. (a) Fe-Cr, (b) Fe-Fe-Cr-Cr and (c) Fe-Fe- Cr-Cr-Fe-Fe-Cr-Cr. Calculations have been done for spinpolarized as well as unpolarized orbitals. The spins are shown to affect the band gaps and resistivity considerably. As a test, We also obtained the band structure of Fe and Cr bulk unit cells. An effort is made to discuss the resistivity as a function of spin. 2010-03 Conference or Workshop Item PeerReviewed application/pdf en http://eprints.um.edu.my/11259/1/Ab_initio_calculation_of_the_electronic_structure_of_Fe_and_Cr_inter_layers.pdf Ahmad Zabidi, N. and Abu Kassim, H. and Shrivastava, K.N. (2010) Ab initio calculation of the electronic structure of Fe and Cr interlayers. In: Meeting of the American Physical Society, 15-19 Mac 2010, Portland, USA. (Submitted) |
| spellingShingle | QC Physics Ahmad Zabidi, N. Abu Kassim, H. Shrivastava, K.N. Ab initio calculation of the electronic structure of Fe and Cr interlayers |
| title | Ab initio calculation of the electronic structure of Fe and Cr interlayers |
| title_full | Ab initio calculation of the electronic structure of Fe and Cr interlayers |
| title_fullStr | Ab initio calculation of the electronic structure of Fe and Cr interlayers |
| title_full_unstemmed | Ab initio calculation of the electronic structure of Fe and Cr interlayers |
| title_short | Ab initio calculation of the electronic structure of Fe and Cr interlayers |
| title_sort | ab initio calculation of the electronic structure of fe and cr interlayers |
| topic | QC Physics |
| url | http://eprints.um.edu.my/11259/1/Ab_initio_calculation_of_the_electronic_structure_of_Fe_and_Cr_inter_layers.pdf |
| work_keys_str_mv | AT ahmadzabidin abinitiocalculationoftheelectronicstructureoffeandcrinterlayers AT abukassimh abinitiocalculationoftheelectronicstructureoffeandcrinterlayers AT shrivastavakn abinitiocalculationoftheelectronicstructureoffeandcrinterlayers |