Electronic correlations in the semiconducting half-Heusler compound FeVSb

Shourov, Estiaque H.; Strohbeen, Patrick J.; Du, Dongxue; Sharan, Abhishek; Lima, Felipe Crasto de; Rodolakis, Fanny; McChesney, Jessica; Yannello, Vincent; Janotti, Anderson; Birol, Turan; Kawasaki, Jason K.

doi:10.1103/physrevb.103.045134

Cited by 8 publications

(3 citation statements)

References 57 publications

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“…The effect of electronic correlation on the thermoelectric properties has also been reported in several materials. This includes RuSe 2 , FeSb 2 , transition metal monosilicides, Co-based quaternary Heusler alloys, oxide materials, and a few half-Huesler alloys [107][108][109][110][111][112][113][114][115]. Nevertheless, the Ni-and Co-based half-Huesler alloys chosen in the present study are not strongly correlated electron systems and hence electronic correlation is expected to have negligible effect on our obtained results.…”

Section: B Electronic Band Structure and Density Of Statesmentioning

confidence: 81%

Decisive role of interstitial defects in half-Heusler semiconductors: An ab initio study

Dey

Dutta

2021

Phys. Rev. Materials

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Half-Heusler semiconductors satisfying 18-electron rule typically display promising characteristics for thermoelectric applications. A persistent inconsistency between the type of charge carriers in some of these alloys as obtained from experiment and theory however casts serious doubt on the computational prediction of new and efficient half-Heusler alloys. To gain insights into the origin of this disparity, we have investigated the effect of intrinsic point defects on the electronic structure of four frequently studied half-Heusler alloys of the form XY Z with Y being Ni or Co. Using state-of-the-art ab initio calculations, our study reveals that interstitial Ni and Co are energetically most stable point defects in these alloys. Remarkably, interstitial defect modifies the location of the Fermi level inside the band gap as well as the value of the band gap, thereby bringing in close agreement with the corresponding experimental result. This work thus highlights the decisive role played by interstitial defects in thermoelectric half-Heusler alloys, which may open a new avenue for deliberately utilizing these defects as a strategy for tailoring electronic structure and hence the corresponding thermoelectric properties.

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Section: B Electronic Band Structure and Density Of Statesmentioning

confidence: 81%

Decisive role of interstitial defects in half-Heusler semiconductors: An ab initio study

Dey

Dutta

2021

Phys. Rev. Materials

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“…Recently, angle-resolved photoemission spectroscopy measurement was performed on the epitaxial film of FeVSb. The measurement indicates significant mass enhancement, and it points towards a large electron correlation in such Heusler system [199].…”

Section: (Hf Zr)nisn Based Thermoelectric Materialsmentioning

confidence: 72%

Transport properties of Heusler compounds and alloys

Chatterjee

Giri

2021

J. Phys.: Condens. Matter

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Heusler compounds are a large group of intermetallic compositions with versatile material properties. In recent times, they are found to be important for their practical applications in the fields of spintronics and shape memory effect. Interestingly, their physical properties can be easily tuned by varying the valence electron concentration through proper doping and substitution. Empirical laws concerning the valence electron concentration, such as Slater–Pauling or Hume-Rothery rules are found to be useful in predicting their electronic, magnetic and structural properties quite accurately. Electrical transport measurements are simple laboratory-based techniques to gather a handful of information on the electronic properties of metals and semiconductors. The present review aimed to provide a comprehensive view of the transport in 3d and 4d transition metal-based bulk Heusler compositions. The main emphasis is given on resistivity, magnetoresistance, Hall effect, thermopower and spin-dependent transport in spintronics devices. The review primarily focuses on magnetic Heusler compounds and alloys, albeit it also addresses several non-magnetic materials showing superconductivity or large thermopower.

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“…In the search for novel high-performance thermoelectric materials, half-and full-Heusler compounds [1][2][3][4][5][6][7][8][9][10][11][12] have been extensively investigated. Many studies have been conducted on the full-Heusler compound Fe 2 VAl and related compounds.…”

Section: Introductionmentioning

confidence: 99%

First-principles study of Fe₂VAl and Fe₂VAl/Si thin films and their magnetic properties

Kobayashi¹,

Takaki²,

Shimono³

et al. 2022

Jpn. J. Appl. Phys.

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We studied thin films of Fe2VAl, Fe2VAl/Si, and a related compound using the total energy pseudopotential method. The internal atoms in a supercell of the repeated slab model were fully relaxed, except for Fe2VAl/Si. The detailed electronic and magnetic properties of structurally relaxed thin films of Fe2VAl, Fe2VAl/Si, and a related compound were calculated. These films are free-standing in the supercell, except for Fe2VAl/Si, which comprises Fe2VAl and Si (substrate) layers in a supercell. A thin film comprising Fe2V, Al, and Si (substrate) layers in the supercell (denoted as Fe2V/Al/Si) was also studied. Although electronic states of bulk Fe2VAl (full-Heusler) are metallic with pseudo-gap states around the Fermi level and nonmagnetic, the calculation results for Fe2VAl, Fe2VAl/Si, and Fe2V/Al/Si thin films in this study indicate that the films have ferromagnetic properties and their ferromagnetic states are energetically more favorable than nonmagnetic states. The magnetic moments are large and enhanced in the thin films. The magnetic moments of Fe in Fe2VAl (Fe12V4Al4), Fe2VAl (Fe20V8Al8), Fe2VAl/Si, and Fe2V/Al/Si thin films are 2.07 μB/per atom, 1.29 μB/per atom, 1.83 μB/per atom, and 2.22 μB/per atom, respectively.

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Electronic correlations in the semiconducting half-Heusler compound FeVSb

Cited by 8 publications

References 57 publications

Decisive role of interstitial defects in half-Heusler semiconductors: An ab initio study

Decisive role of interstitial defects in half-Heusler semiconductors: An ab initio study

Transport properties of Heusler compounds and alloys

First-principles study of Fe₂VAl and Fe₂VAl/Si thin films and their magnetic properties

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Electronic correlations in the semiconducting half-Heusler compound FeVSb

Cited by 8 publications

References 57 publications

Decisive role of interstitial defects in half-Heusler semiconductors: An ab initio study

Decisive role of interstitial defects in half-Heusler semiconductors: An ab initio study

Transport properties of Heusler compounds and alloys

First-principles study of Fe2VAl and Fe2VAl/Si thin films and their magnetic properties

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Product

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First-principles study of Fe₂VAl and Fe₂VAl/Si thin films and their magnetic properties