Chalcogen Height Dependence of Magnetism and Fermiology in FeTe_xSe_{1-x}

TL;DR

This study uses density functional theory to explore how the height of chalcogen atoms influences magnetism and electronic properties in FeTe_xSe_{1-x}, revealing the critical role of atomic positioning in superconducting and magnetic behaviors.

Contribution

It demonstrates that chalcogen height, rather than species or disorder, primarily affects magnetism and Fermi surface topology in FeTe_xSe_{1-x} systems.

Findings

Chalcogen height significantly impacts Fermi surface nesting.

GGA better approximates FeTe magnetic states, while LDA suits FeSe.

Substitution decreases chalcogen height, altering magnetism and electronic structure.

Abstract

FeTexSe1-x (x=0, 0.25, 0.50, 0.75 and 1) system has been studied using density functional theory. Our results show that for FeSe, LDA seems better approximation in terms of magnitude of magnetic energy whereas GGA overestimates it largely. On the other hand for FeTe, GGA is better approximation that gives experimentally observed magnetic state. It has been shown that the height of chalcogen atoms above Fe layers has significant effect on band structure, electronic density of states (DOS) at Fermi level N(EF) and Fermi surfaces. For FeSe the value of N(EF) is small so as to satisfy Stoner criteria for ferromagnetism, (I\timesN(EF)\geq1) whereas for FeTe, since the value of N(EF) is large, the same is close to be satisfied. Force minimization done for FeTexSe1-x using supercell approach shows that in disordered system Se and Te do not share same site and have two distinct z coordinates. This has small effect on magnetic energy but no significant difference in band structure and DOS near EF when calculated using either relaxed or average value of z for chalcogen atoms. Thus substitution of Se at Te site decreases average value of chalcogen height above Fe layers which in turn affect the magnetism and Fermiology in the system. By using coherent-potential approximation for disordered system we found that height of chalcogen atoms above Fe layer rather than chalcogen species or disorder in the anion planes, affect magnetism and shape of Fermi surfaces (FS), thus significantly altering nesting conditions, which govern antiferromagnetic spin fluctuations in the system.