Sarkar, Soumyajit ; De Raychaudhury, Molly ; Saha-Dasgupta, T. (2009) Density-functional study of the electronic and optical properties of the spinel compound CuIr2S4 Physical Review B: Condensed Matter and Materials Physics, 79 (11). 113104_1-113104_4. ISSN 1098-0121
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Official URL: http://prb.aps.org/abstract/PRB/v79/i11/e113104
Related URL: http://dx.doi.org/10.1103/PhysRevB.79.113104
Abstract
Using first-principles density-functional calculations we have computed the electronic and optical properties of spinel compound CuIr2S4, which undergoes a structural phase transition, accompanied by a metal-insulator transition at a temperature of about 230 K. The nature of this transition has been discussed in the literature in terms of both the correlated singlet formation picture as well as the orbitally driven Peierls transition picture. Our first-principles calculations find little role of correlation. Our calculated reflectivity and conductivity data for both the high-temperature and low-temperature phases are found to be in good agreement with measured data by Wang et al. Phys. Rev. B 69 153104 (2004).
Item Type: | Article |
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Source: | Copyright of this article belongs to The American Physical Society. |
ID Code: | 65083 |
Deposited On: | 15 Oct 2011 12:01 |
Last Modified: | 15 Oct 2011 12:01 |
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