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arXiv · 1406.1314

Correlation effects in the tetragonal and collapsed tetragonal phase of CaFe2As2

Jean Diehl·Steffen Backes·Daniel Guterding·Harald O. Jeschke·Roser Valenti
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Abstract

We investigate the role of correlations in the tetragonal and collapsed tetragonal phases of CaFe2As2 by performing charge self-consistent DFT+DMFT (density functional theory combined with dynamical mean-field theory) calculations. While the topology of the Fermi surface is basically unaffected by the inclusion of correlation effects, we find important orbital-dependent mass renormalizations which show good agreement with recent angle-resolved photoemission (ARPES) experiments. Moreover, we observe a markedly different behavior of these quantities between the low-pressure tetragonal and the high-pressure collapsed tetragonal phase. We attribute these effects to the increased hybridization between the iron- and arsenic orbitals as one enters the collapsed tetragonal phase.

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Jean Diehl, Steffen Backes, Daniel Guterding, Harald O. Jeschke, Roser Valenti. 2014-06-05. Correlation effects in the tetragonal and collapsed tetragonal phase of CaFe2As2. https://doi.org/10.1103/physrevb.90.085110

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