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arXiv · 2504.12043

Effect of pressure, doping and magnetism on electronic structure and phonon dispersion of FeSe

Abyay Ghosh·Piotr Chudzinski·Myrta Grüning
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Abstract

We present a Density Functional Theory (DFT) based first-principles study on iron chalcogenides superconductor FeSe, systematically investigating pressure and doping induced modifications to its electronic, magnetic, and lattice dynamical properties. Our constrained-DFT calculations in striped antiferromagnetic and staggered dimer phase reveal a non-trivial dependence of the electronic structure on the local magnetic moment at all pressures. Sulpher (S) and tellurium (Te) doping exert opposing effects on the electronic structure, attributable to their contrasting chemical pressure effects (negative for S, positive for Te). Lattice dynamics calculations divulge distinct dependence of different phonon modes on local magnetic moment in different magnetic phases. We identify pressure and magnetic moment-dependent dynamical instability in certain magnetic phases, underscoring the intricate interplay of structural, electronic, and magnetic properties in this system. Investigation of spin-phonon coupling for different phonon modes shows the presence of strong magneto-elastic coupling in FeSe with pressure distinctly affecting prominent optical phonon modes -- pure iron derived $B_{1g}$ and pure selenium derived $A_{1g}$. A clear indication of the change in spin-phonon coupling with pressure is visible, especially for the $B_{1g}$ mode.

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Abyay Ghosh, Piotr Chudzinski, Myrta Grüning. 2025-04-16. Effect of pressure, doping and magnetism on electronic structure and phonon dispersion of FeSe. https://arxiv.org/abs/2504.12043

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