Origin of metal-insulator transitions in the parent compounds of ruthenium-pnictide superconductors

Aryal, Niraj; Melnick, Corey; Bozin, Emil S.; Konik, Robert M.; Yin, Weiguo

doi:10.1103/physrevb.110.235153

Title: Origin of metal-insulator transitions in the parent compounds of ruthenium-pnictide superconductors

Journal Article · 24 December 2024 · Physical Review. B

DOI: https://doi.org/10.1103/physrevb.110.235153 · OSTI ID:2500302

^[1]; Melnick, Corey ^[1];

^[1]; Konik, Robert M. ^[1];

^[1]

Brookhaven National Laboratory (BNL), Upton, NY (United States)

Here we study the interplay of the structural phase transition, flat electronic band dispersion, and metal-to-insulator transition (MIT) in the parent compounds of the Ru-pnictide superconductors by using first-principles calculations. Our electron and phonon calculations reveal that Ru(P,As) undergo MIT accompanied by orthorhombic to monoclinic distortion at low temperature, but RuSb stays orthorhombic and metallic in agreement with the experimental findings. It is demonstrated that electronic correlation, as treated in DFT + U, DFT + Gutzwiller, and dynamical mean-field theory (DMFT), cannot induce MIT in the undistorted crystal structure. We find that, although small monoclinic distortion can remove the van Hove singularity at the Fermi level, it does not immediately gap out the Fermi surface and a large value of monoclinic distortion is necessary for a clear MIT, suggesting the possibility of an intermediate pseudogapped monoclinic metallic phase. Furthermore, we predict a light-induced two-step insulator-to-metal and structural transitions in the monoclinic phases of RuP and RuAs, which can be tested in future ultrafast pump-probe experiments as an alternative ideal playground to VO₂.

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Research Organization:: Brookhaven National Laboratory (BNL), Upton, NY (United States)

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

Grant/Contract Number:: SC0012704

OSTI ID:: 2500302

Report Number(s):: BNL--226473-2025-JAAM

Journal Information:: Physical Review. B, Journal Name: Physical Review. B Journal Issue: 23 Vol. 110; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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