Validity of the local approximation in iron pnictides and chalcogenides

Sémon, Patrick; Haule, Kristjan; Kotliar, Gabriel

doi:10.1103/PhysRevB.95.195115

Title: Validity of the local approximation in iron pnictides and chalcogenides

Journal Article · Mon May 08 00:00:00 EDT 2017 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.95.195115· OSTI ID:1392251

Sémon, Patrick ^[1]; Haule, Kristjan ^[2]; Kotliar, Gabriel ^[3]

Brookhaven National Lab. (BNL), Upton, NY (United States). Computational Science Initiative; Rutgers Univ., Piscataway, NJ (United States). Dept. of Physics and Astronomy
Rutgers Univ., Piscataway, NJ (United States). Dept. of Physics and Astronomy
Rutgers Univ., Piscataway, NJ (United States). Dept. of Physics and Astronomy; Brookhaven National Lab. (BNL), Upton, NY (United States). Condensed Matter Physics and Materials Science Dept.

We introduce a methodology to treat different degrees of freedom at different levels of approximation. We use cluster DMFT (dynamical mean field theory) for the t _2g electrons and single site DMFT for the e _g electrons to study the normal state of the iron pnictides and chalcogenides. Furthermore, in the regime of moderate mass renormalizations, the self-energy is very local, justifying the success of single site DMFT for these materials and for other Hunds metals. Here we solve the corresponding impurity model with CTQMC (continuous time quantum Monte Carlo) and find that the minus sign problem is not severe in regimes of moderate mass renormalization.

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Research Organization:: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Brookhaven National Lab. (BNL), Upton, NY (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Advanced Scientific Computing Research (SC-21); USDOE

Grant/Contract Number:: SC0012704; FG02-99ER45761; DMR1405303; AC05-00OR22725

OSTI ID:: 1392251

Alternate ID(s):: OSTI ID: 1355959

Report Number(s):: BNL-114281-2017-JA; PRBMDO; TRN: US1702831

Journal Information:: Physical Review B, Vol. 95, Issue 19; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 10 works

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