Sarkar, S. ; Maitra, T. ; Valenti, Roser ; Saha-Dasgupta, T. (2010) Comparative study of FeCr2S4 and FeSc2S4: spinels with orbitally active A site Physical Review B: Condensed Matter and Materials Physics, 82 (4). 041105. ISSN 1098-0121
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Official URL: http://prb.aps.org/abstract/PRB/v82/i4/e041105
Related URL: http://dx.doi.org/10.1103/PhysRevB.82.041105
Abstract
Using first-principles density-functional calculations, we perform a comparative study of two Fe-based spinel compounds, FeCr2S4 and FeSc2S4. Though both systems contain an orbitally active A site with an Fe2+ ion, their properties are rather dissimilar. Our study unravels the microscopic origin of their behavior driven by the differences in hybridization of Fe d states with Cr/Sc d states and S p states in the two cases. This leads to important differences in the nature of the magnetic exchanges as well as the nearest-versus next-nearest-neighbor exchange parameter ratios, resulting into significant frustration effects in FeSc2S4 which are absent in FeCr2S4.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to The American Physical Society. |
| ID Code: | 65069 |
| Deposited On: | 15 Oct 2011 12:02 |
| Last Modified: | 15 Oct 2011 12:02 |
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