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Author Mazin, I. I. ♦ Johannes, M. D. ♦ Boeri, L. ♦ Koepernik, K. ♦ Singh, D. J.
Source arXiv.org
Content type Text
File Format PDF
Date of Submission 2008-06-11
Language English
Subject Domain (in DDC) Computer science, information & general works ♦ Natural sciences & mathematics ♦ Physics
Subject Keyword Condensed Matter - Materials Science ♦ Condensed Matter - Superconductivity ♦ physics:cond-mat
Abstract First principles calculations of magnetic and, to a lesser extent, electronic properties of the novel LaFeAsO-based superconductors show substantial apparent controversy, as opposed to most weakly or strongly correlated materials. Not only do different reports disagree about quantitative values, there is also a schism in terms of interpreting the basic physics of the magnetic interactions in this system. In this paper, we present a systematic analysis using four different first principles methods and show that while there is an unusual sensitivity to computational details, well-converged full-potential all-electron results are fully consistent among themselves. What makes results so sensitive and the system so different from simple local magnetic moments interacting via basic superexchange mechanisms is the itinerant character of the calculated magnetic ground state, where very soft magnetic moments and long-range interactions are characterized by a particular structure in the reciprocal (as opposed to real) space. Therefore, unravelling the magnetic interactions in their full richness remains a challenging, but utterly important task.
Description Reference: Phys. Rev. B 78, 085104 (2008)
Educational Use Research
Learning Resource Type Article


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