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AbstractAbstract
[en] We have performed an ab initio band structure calculation for the new high-Tc related iron-pnictide compounds LaFeXO (X = P, As), BaFe2As2, CaFe2As2 and LiFeAs (X = P, As). We found that LaFeXO and CaFe2As2 have many similarities in their band structures, which is expected by an ionic model. We found that the degree of distortion of FeAs4 tetrahedra in LaFeAsO considerably changes the slope of the density of states near the Fermi level, and this result may explain why REFeAsO (RE = Nd, Sm, ...) have higher Tc than LaFeAsO when electrons are doped. For all the above compounds, the density of states at the Fermi level decreases when X atoms approaches to the Fe-Fe plane, which means that the hybridization between Fe and X orbitals considerably expands the Fe d-bands.
Source
S0921-4534(10)00253-4; Available from http://dx.doi.org/10.1016/j.physc.2010.04.011; Copyright (c) 2010 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA)
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Journal Article
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ARSENIC COMPOUNDS, BARIUM COMPOUNDS, CALCIUM COMPOUNDS, DENSITY, DOPED MATERIALS, ELECTRONIC STRUCTURE, FERMI LEVEL, HIGH-TC SUPERCONDUCTORS, IRON COMPOUNDS, LANTHANUM COMPOUNDS, LITHIUM COMPOUNDS, NEODYMIUM COMPOUNDS, OXYGEN COMPOUNDS, PHOSPHORUS COMPOUNDS, PNICTIDES, SAMARIUM COMPOUNDS, SUPERCONDUCTIVITY
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