Photoemission spectroscopy across the semiconductor-to-metal transition in FeSi

Klein, Markus; Menzel, D.; Doll, K.; Neef, M.; Zur, D.; Jursic, I.; Schoenes, J.; Reinert, F.

doi:10.1088/1367-2630/11/2/023026

Cited by 13 publications

(21 citation statements)

References 41 publications

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“…5A), a broad DOS peak, which is more prominent at 4.6 K, prevails from −500 mV to E F . A similar feature was previously identified in ARPES measurements on FeSi(001) (49) in the same energy window and ascribed to narrow valence bands. Interestingly, we observe a continuous DOS increase for positive bias when direction, with the energies of the valence band maximum (−0.06 eV) and the conduction band minimum (+0.10 eV) indicated, respectively.…”

Section: Physicssupporting

confidence: 83%

Atomistic investigation of surface characteristics and electronic features at high-purity FeSi(110) presenting interfacial metallicity

Yang

Uphoff

Zhang

et al. 2021

Proc. Natl. Acad. Sci. U.S.A.

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Iron silicide (FeSi) is a fascinating material that has attracted extensive research efforts for decades, notably revealing unusual temperature-dependent electronic and magnetic characteristics, as well as a close resemblance to the Kondo insulators whereby a coherent picture of intrinsic properties and underlying physics remains to be fully developed. For a better understanding of this narrow-gap semiconductor, we prepared and examined FeSi(110) single-crystal surfaces of high quality. Combined insights from low-temperature scanning tunneling microscopy and density functional theory calculations (DFT) indicate an unreconstructed surface termination presenting rows of Fe–Si pairs. Using high-resolution tunneling spectroscopy (STS), we identify a distinct asymmetric electronic gap in the sub-10 K regime on defect-free terraces. Moreover, the STS data reveal a residual density of states in the gap regime whereby two in-gap states are recognized. The principal origin of these features is rationalized with the help of the DFT-calculated band structure. The computational modeling of a (110)-oriented slab notably evidences the existence of interfacial intragap bands accounting for a markedly increased density of states around the Fermi level. These findings support and provide further insight into the emergence of surface metallicity in the low-temperature regime.

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Section: Physicssupporting

confidence: 83%

Atomistic investigation of surface characteristics and electronic features at high-purity FeSi(110) presenting interfacial metallicity

Yang

Uphoff

Zhang

et al. 2021

Proc. Natl. Acad. Sci. U.S.A.

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“…Recently, it was pointed out that photoemission results can essentially be explained with a simple LDA band structure. 11,24,25 Similarly, the infrared spectrum can very well be reproduced on the LDA level. 12 It was even suggested that the unusually shaped susceptibility could be explained by taking into account phonons in an LDA calculation.…”

Section: Pressure-induced Metal-insulator Transitionmentioning

confidence: 77%

“…This assumption is based on photoemission data for the isoelectronic compound FeSi. 11,24,25 The apparent absence of a Kondo-like feature in the measured single-particle spectral function suggests that FeSi is not a Kondo insulator. In addition, the Fe-3d states exhibit considerable dispersion which is consistently and quantitatively reproduced by an itinerant ansatz.…”

Section: Introductionmentioning

confidence: 99%

Ab initiostudy of pressure-induced metal-insulator transition in cubic FeGe

2009

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Ab initio density functional calculations have been performed for cubic FeGe. The calculated equilibrium geometry as well as the ordered magnetic moment in the ground state are in excellent agreement with experiment. To study the influence under pressure, we survey the electronic structure varying the lattice constant while fully relaxing all atomic positions for magnetic and nonmagnetic states. At a critical pressure p c Ӎ 40 GPa, the magnetic solution becomes unstable and the ordered magnetic moment disappears. The breakdown of magnetism is associated with the opening of a gap in the electronic density of states which highlights a pressure-induced metal-to-insulator transition. Standard exchange-correlation functionals based on the local density approximation and the generalized gradient approximation ͑GGA͒ suggest a continuous decrease in the ordered magnetic moment under pressure. This changes to first order when the nonlocal character of the exchange-interaction is accounted for, with the hybrid functional B3LYP.

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“…Recently, the high-resolution angle-resolved photoemission spectroscopy has been performed on FeSi single crystals and the result shows that the physical properties of FeSi are due to the high densities of states (DOS) at the edge of the renormalized band gap, but are not determined by a Kondo scenario, i.e. FeSi does not belong to the class of Kondo insulators [7]. As a counterpart of d electrons-based FeSi, RuSi has also attracted considerable interests.…”

Section: Introductionmentioning

confidence: 99%

The electronic structure and optical properties of XSi(X=Fe,Ru,Os): A first principles investigation within the modified Becke–Johnson exchange potential plus LDA

Zhang

et al. 2012

Journal of Alloys and Compounds

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Photoemission spectroscopy across the semiconductor-to-metal transition in FeSi

Cited by 13 publications

References 41 publications

Atomistic investigation of surface characteristics and electronic features at high-purity FeSi(110) presenting interfacial metallicity

Atomistic investigation of surface characteristics and electronic features at high-purity FeSi(110) presenting interfacial metallicity

Ab initiostudy of pressure-induced metal-insulator transition in cubic FeGe

The electronic structure and optical properties of XSi(X=Fe,Ru,Os): A first principles investigation within the modified Becke–Johnson exchange potential plus LDA

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