Cao, J. ; Musfeldt, J. L. ; Singh, D. J. ; Rahaman, B. ; Saha-Dasgupta, T. ; Torardi, C. C. ; Sales, B. C. ; Christen, H. M. ; Swader, O. (2008) Color properties of the model spin chain materials VOHPO4·½H2O and (VO)2P2O7: spectroscopy and electronic structure calculations Physical Review B: Condensed Matter and Materials Physics, 77 (16). 165111_1-165111_10. ISSN 1098-0121
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Official URL: http://prb.aps.org/abstract/PRB/v77/i16/e165111
Related URL: http://dx.doi.org/10.1103/PhysRevB.77.165111
Abstract
We report the optical properties of two prototypical S=½ magnetic materials: vanadyl (IV) hydrogen-phosphate hemihydrate VOHPO4·½H2O and its derivative vanadyl pyrophosphate (VO)2P2O7. Local density approximation electronic structure calculations are used to identify and evaluate correct structures, assign the observed excitations, and quantify bonding and hybridization effects in both materials. VOHPO4·½H2O displays a strong color band that is derived from V4+ d → d excitations. It is sensitive to both the local vanadium environment and the enhanced low-temperature hydrogen bonding between layers. In contrast, (VO)2P2O7 displays a diffuse and gradually rising near infrared absorption in all directions. The O p → V d charge transfer gaps in both materials are similar. We predict that the on-site excitations of the transition metal centers may be sensitive to a magnetic state via a magnetic field control of p-d hybridization.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to The American Physical Society. |
| ID Code: | 65091 |
| Deposited On: | 15 Oct 2011 11:59 |
| Last Modified: | 15 Oct 2011 11:59 |
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