Waghmare, Umesh V. (2003) Ab initio study of ferromagnetic La0.5Ba0.5CoO3 Proceedings of the Indian Academy of Sciences - Chemical Sciences, 115 (5-6). pp. 439-446. ISSN 0253-4134
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Official URL: http://ns1.ias.ac.in/chemsci/Pdf-OctDec2003/Pc3330...
Related URL: http://dx.doi.org/10.1007/BF02708235
Abstract
We study structure and magnetic properties of La0.5Ba0.5CoO3(LBGO) using ab initio density functional theory (DFT) method based on pseudopotentials and a plane-wave basis. We find the cubic structure of LBCO is ferromagnetic and lower in energy than the nonmagnetic rhombohedral structure. Through the calculation of G-point phonons of LBCO in the cubic structure, we determine its structural instabilities and find that they correspond to the structural phase transition accompanying a para-ferromagnetic transition observed recently.
| Item Type: | Article |
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| Source: | Copyright of this article belongs to Indian Academy of Sciences. |
| Keywords: | Ferromagnet; Lanthanum Barium Cobalt Oxide; Phase Transition; Phonons |
| ID Code: | 59418 |
| Deposited On: | 06 Sep 2011 05:20 |
| Last Modified: | 18 May 2016 09:59 |
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