Structural, chemical bonding, electronic and magnetic properties of KMF₃ (M = Mn, Fe, Co, Ni) compounds
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2014
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my.unimap-329242014-03-20T08:24:23Z Structural, chemical bonding, electronic and magnetic properties of KMF₃ (M = Mn, Fe, Co, Ni) compounds Hayatullah Murtaza, G. Khenata, R. Muhammad, S. Ali Hussain, Reshak, Prof. Dr. Wong, Kin Mun Bin Omran, S. Zeyad A., Alahmed murtaza@icp.edu.pk Fluoroperovskites DFT Electronic properties Magnetic properties Link to publisher's homepage at http://www.elsevier.com KMF₃ (M = Mn, Fe, Co, Ni) compounds crystallize in the cubic perovskite structure with space group Pm3m (#221) at ambient conditions. Structural, chemical bonding, electronic and magnetic properties of these compounds are investigated using the full-potential linearized augmented plane wave (FP-LAPW) method within the density functional theory (DFT). The calculated structural parameters agree well with the experimental measurements. From the elastic properties, it is inferred that these compounds are elastically stable. Moreover, KMnF₃ is found to be ductile in nature while the remaining compounds are brittle. The results of the electronic band structure show that KMnF₃ and KNiF₃ are indirect band gap semiconductors in both spin channels, while KFeF₃ and KCoF₃ are half metallic, being semiconductors with majority spin channel and metals with spin minority channel. The bonding behavior of the studied compounds is expressed as a combination of covalent–ionic behavior. The magnetic study reveals the ferromagnetic behavior for these compounds. The half metallicity and the ferromagnetic behavior favor these compounds for spintronic applications. 2014-03-20T08:24:23Z 2014-03-20T08:24:23Z 2014-04 Article Computational Materials Science, vol.85, 2014, pages 402–408 0927-0256 http://dspace.unimap.edu.my:80/dspace/handle/123456789/32924 http://www.sciencedirect.com/science/article/pii/S0927025613008136 http://dx.doi.org/10.1016/j.commatsci.2013.12.054 en Elsevier |
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Universiti Malaysia Perlis |
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English |
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Fluoroperovskites DFT Electronic properties Magnetic properties |
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Fluoroperovskites DFT Electronic properties Magnetic properties Hayatullah Murtaza, G. Khenata, R. Muhammad, S. Ali Hussain, Reshak, Prof. Dr. Wong, Kin Mun Bin Omran, S. Zeyad A., Alahmed Structural, chemical bonding, electronic and magnetic properties of KMF₃ (M = Mn, Fe, Co, Ni) compounds |
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Link to publisher's homepage at http://www.elsevier.com |
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murtaza@icp.edu.pk |
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murtaza@icp.edu.pk Hayatullah Murtaza, G. Khenata, R. Muhammad, S. Ali Hussain, Reshak, Prof. Dr. Wong, Kin Mun Bin Omran, S. Zeyad A., Alahmed |
| format |
Article |
| author |
Hayatullah Murtaza, G. Khenata, R. Muhammad, S. Ali Hussain, Reshak, Prof. Dr. Wong, Kin Mun Bin Omran, S. Zeyad A., Alahmed |
| author_sort |
Hayatullah |
| title |
Structural, chemical bonding, electronic and magnetic properties of KMF₃ (M = Mn, Fe, Co, Ni) compounds |
| title_short |
Structural, chemical bonding, electronic and magnetic properties of KMF₃ (M = Mn, Fe, Co, Ni) compounds |
| title_full |
Structural, chemical bonding, electronic and magnetic properties of KMF₃ (M = Mn, Fe, Co, Ni) compounds |
| title_fullStr |
Structural, chemical bonding, electronic and magnetic properties of KMF₃ (M = Mn, Fe, Co, Ni) compounds |
| title_full_unstemmed |
Structural, chemical bonding, electronic and magnetic properties of KMF₃ (M = Mn, Fe, Co, Ni) compounds |
| title_sort |
structural, chemical bonding, electronic and magnetic properties of kmf₃ (m = mn, fe, co, ni) compounds |
| publisher |
Elsevier |
| publishDate |
2014 |
| url |
http://dspace.unimap.edu.my:80/dspace/handle/123456789/32924 |
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1643797029915197440 |
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13.222552 |