Semi-adsorption-controlled growth window for half-Heusler FeVSb epitaxial films

Shourov, Estiaque H.; Jacobs, Ryan; Behn, Wyatt; Krebs, Zachary J.; Zhang, C.; Strohbeen, Patrick J.; Du, Dongxue; Voyles, Paul M.; Brar, Victor W.; Morgan, Dane; Kawasaki, Jason K.

doi:10.1103/physrevmaterials.4.073401

Cited by 7 publications

(2 citation statements)

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“…Fig. 1(d) shows an angle-integrated photoemission measurement of the valence band for our FeVSb film, grown by molecular beam epitaxy [33] (Methods). At a 12 eV energy scale, the angle integrated spectrum is in qualitative agreement with the DFT-LDA calculations, with a one-to-one correspondence of the main Fe 3d and Sb 5p peaks expected.…”

Section: Resultsmentioning

confidence: 99%

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Electronic correlations in the semiconducting half-Heusler compound FeVSb

Shourov

Strohbeen

et al. 2021

Phys. Rev. B

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Electronic correlations are crucial to the low energy physics of metallic systems with localized d and f states; however, their effect on band insulators and semiconductors is typically negligible. Here, we measure the electronic structure of the half-Heusler compound FeVSb, a band insulator with filled shell configuration of 18 valence electrons per formula unit (s 2 p 6 d 10 ). Angle-resolved photoemission spectroscopy (ARPES) reveals a mass renormalization of m * /m bare = 1.4, where m * is the measured effective mass and m bare is the mass from density functional theory (DFT) calculations with no added on-site Coulomb repulsion. Our measurements are in quantitative agreement with dynamical mean field theory (DMFT) calculations, highlighting the many-body origin of the mass renormalization. This mass renormalization lies in dramatic contrast to other filled shell intermetallics, including the thermoelectric materials CoTiSb and NiTiSn; and has a similar origin to that in FeSi, where Hund's coupling induced fluctuations across the gap can explain a dynamical self-energy and correlations. Our work calls for a re-thinking of the role of correlations and Hund's coupling in intermetallic band insulators.

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Section: Resultsmentioning

confidence: 99%

“…Further growth details are found in Ref. [33]. Immediately following growth, samples were capped with ∼ 50 nm Sb to protect the surface for transfer through air.…”

Section: Methodsmentioning

confidence: 99%

Electronic correlations in the semiconducting half-Heusler compound FeVSb

Shourov

Strohbeen

et al. 2021

Phys. Rev. B

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First-principles prediction of energy bandgaps in 18-valence electron semiconducting half-Heusler compounds: Exploring the role of exchange and correlation

Gürbüz,

Tas,

Şaşıoğlu

et al. 2023

Journal of Applied Physics

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The choice of exchange functional is a critical factor in determining the energy bandgap of semiconductors. Ab initio calculations using different exchange functionals, including the conventional generalized-gradient approximation (GGA) functionals, meta-GGA functionals, and hybrid functionals, show significant differences in the calculated energy bandgap for semiconducting half-Heusler compounds. These compounds, which have 18 valence electrons per unit cell, are of great interest due to their thermoelectric properties, making them suitable for energy conversion applications. In addition, accounting for electronic correlations using the GW method also affects the calculated energy bandgaps compared to standard GGA calculations. The variations in calculated energy bandgaps are specific to each material when using different functionals. Hence, a detailed investigation of the electronic properties of each compound is necessary to determine the most appropriate functional for an accurate description of the electronic properties. Our results indicate that no general rules can be established and a comparison with experimental results is required to determine the most appropriate functional.

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