Maiti, Kalobaran (2006) Role of covalency in the ground-state properties of perovskite ruthenates: a first-principles study using local spin density approximations Physical Review B: Condensed Matter and Materials Physics, 73 (23). 235110_1-235110_8. ISSN 1098-0121
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Official URL: http://prb.aps.org/abstract/PRB/v73/i23/e235110
Related URL: http://dx.doi.org/10.1103/PhysRevB.73.235110
Abstract
We investigate the electronic structure of SrRuO3 and CaRuO3 using full potential linearized augmented plane wave method within the local spin density approximations. The ferromagnetic ground state in SrRuO3 could exactly be described in these calculations and the calculated spin magnetic moment is found to be close to the experimentally observed values. Interestingly, the spin polarized calculations for CaRuO3 exhibit large spin moment as observed in the experiments but the magnetic ground state has higher energy than that in the nonmagnetic solution. Various calculations for different structural configurations indicate that Ca-O covalency plays the key role in determining the electronic structure and thereby the magnetic ground state in this system.
Item Type: | Article |
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Source: | Copyright of this article belongs to The American Physical Society. |
ID Code: | 62227 |
Deposited On: | 20 Sep 2011 09:44 |
Last Modified: | 18 May 2016 11:36 |
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