Competing magnetic fluctuations and orders in a multiorbital model of doped SrCo2⁢As2

Nedić, Ana-Marija; Christensen, Morten H.; Lee, Y.; Li, Bing; Ueland, Benjamin G.; Fernandes, Rafael M.; McQueeney, Robert J.; Ke, Liqin; Orth, Peter P.

doi:10.1103/physrevb.108.245149

Competing magnetic fluctuations and orders in a multiorbital model of doped SrCo₂⁢As₂

Journal Article · Thu Dec 21 04:00:00 EST 2023 · Physical Review. B

DOI:https://doi.org/10.1103/physrevb.108.245149· OSTI ID:2478715

^[1]; ^[2]; ^[1]; Li, Bing ^[1]; ^[1]; Fernandes, Rafael M. ^[3]; McQueeney, Robert J. ^[1]; Ke, Liqin ^[4]; ^[1]

Iowa State University, Ames, IA (United States); Ames Laboratory (AMES), Ames, IA (United States)
University of Minnesota, Minneapolis, MN (United States); University of Copenhagen (Denmark)
University of Minnesota, Minneapolis, MN (United States)
Ames Laboratory (AMES), Ames, IA (United States)

We revisit the intriguing magnetic behavior of the paradigmatic itinerant frustrated magnet Sr⁢Co₂⁢As₂, which shows strong and competing magnetic fluctuations yet does not develop long-range magnetic order. By calculating the static spin susceptibility Χ⁡(q) within a realistic 16-orbital Hubbard-Hund model, we determine the leading instability to be ferromagnetic (FM). We then explore the effect of doping and calculate the critical Hubbard interaction strength U_c that is required for the development of magnetic order. We find that U_c decreases under electron doping and with increasing Hund's coupling J, but increases rapidly under hole doping. This suggests that magnetic order could possibly emerge under electron doping but not under hole doping, which agrees with experimental findings. We map out the leading magnetic instability as a function of doping and Hund's coupling and find several antiferromagnetic phases in addition to FM. We also quantify the degree of itinerant frustration in the model and resolve the contributions of different orbitals to the magnetic susceptibility. Lastly, we discuss the dynamic spin susceptibility Χ⁡(q,ω) at finite frequencies, where we recover the anisotropy of the peaks at Q_π = (π,0) and (0,π) observed by inelastic neutron scattering that is associated with the phenomenon of itinerant magnetic frustration. By comparing results between theory and experiment, we conclude that the essential experimental features of doped SrCo₂⁢As₂ are well captured by an itinerant Hubbard-Hund multiorbital model if one considers a small shift of the chemical potential towards hole doping.

View Accepted Manuscript (DOE)

Research Organization:: University of Minnesota, Minneapolis, MN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division (MSE); National Science Foundation (NSF)

Grant/Contract Number:: SC0020045; AC02-07CH11358

OSTI ID:: 2478715

Alternate ID(s):: OSTI ID: 2281348

Journal Information:: Physical Review. B, Journal Name: Physical Review. B Journal Issue: 24 Vol. 108; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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