Mandal, S;
Cohen, RE;
Haule, K;
(2014)
Pressure suppression of electron correlation in the collapsed tetragonal phase of CaFe2As2: A DFT-DMFT investigation.
PHYSICAL REVIEW B
, 90
(6)
, Article ARTN 060501. 10.1103/PhysRevB.90.060501.
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Abstract
Recent studies reveal a pressure induced transition from a paramagnetic tetragonal phase (T) to a collapsed tetragonal phase (CT) in CaFe2As2, which was found to be superconducting with pressure at low temperature. We have investigated the effects of electron correlation and a local fluctuating moment in both tetragonal and collapsed tetragonal phases of the paramagnetic CaFe2As2 using self-consistent DFT-DMFT with continuous time quantum Monte Carlo as the impurity solver. From the computed optical conductivity, we find a gain in the optical kinetic energy due to the loss in Hund's rule coupling energy in the CT phase. We find that the transition from T to CT turns CaFe2As2 from a bad metal into a good metal. Computed mass enhancement and local moments also show a significant decrease in the CT phase, which confirms the suppression of the electron correlation in the CT phase of CaFe2As2.
| Type: | Article |
|---|---|
| Title: | Pressure suppression of electron correlation in the collapsed tetragonal phase of CaFe2As2: A DFT-DMFT investigation |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1103/PhysRevB.90.060501 |
| Publisher version: | http://dx.doi.org/10.1103/PhysRevB.90.060501 |
| Additional information: | Copyright © 2014 American Physical Society |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences |
| URI: | https://discovery.ucl.ac.uk/id/eprint/1461230 |
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