First principle studies on electronic and thermoelectric properties of Fe2TiSn based multinary Heusler alloys

Choudhary, Mukesh K.; Fjellvåg, Helmer; Ravindran, P.

doi:10.1016/j.commatsci.2022.111856

Cited by 5 publications

(1 citation statement)

References 129 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…This is mainly due to the low frequency phonon modes available for both acoustic and optical branches which appear due to presence of the heavy elements Ru and Sn together. As a result, the lattice thermal conductivity at room temperature for FeRuTiSn (κ l = ∼7.6 Wm −1 K −1 ) is nearly half of that reported by Choudhary et al [100] . for the Fe 2 TiSn compound (κ l = 14.8 Wm −1 K −1 ).…”

Section: Resultsmentioning

confidence: 53%

First‐Principles Study on Electronic and Thermal Transport Properties of FeRuTiX Quaternary Heusler Compounds (X=Si, Ge, Sn)

Halet

Singh

et al. 2023

Zeitschrift anorg allge chemie

View full text Add to dashboard Cite

The structural, electronic, thermal and lattice thermal transport properties of the three hypothetical quaternary Heusler alloys FeRuTiX (X=Si, Ge, Sn) were investigated with the aid of first‐principles calculations. All compounds were found to be semiconducting with a small indirect band gap. Flat bands near the conduction band edge and degenerate multi‐bands near the valance band edge suggest that these systems should exhibit both large Seebeck coefficients and good electrical conductivity. The analysis of the calculated vibrational spectra showed that the three compounds are thermodynamically stable. The computed lattice thermal conductivity indicates that among the three compounds that of FeRuTiSn is rather low at high temperature. Indeed, a low lattice thermal conductivity (∼3.5 Wm−1 K−1 at 1000 K) together with a small electronic band gap (0.51 eV) with an appropriate electronic structure (disperse and flat bands) render FeRuTiSn a promising candidate as a high‐temperature thermoelectric material.

show abstract

Section: Resultsmentioning

confidence: 53%

First‐Principles Study on Electronic and Thermal Transport Properties of FeRuTiX Quaternary Heusler Compounds (X=Si, Ge, Sn)

Halet

Singh

et al. 2023

Zeitschrift anorg allge chemie

View full text Add to dashboard Cite

show abstract

Temperature dependence of the mechanical properties of Heusler Fe2TiSi and
Mouchou,
Toual,
Azouaoui
et al. 2023
Computational Condensed Matter
2
0
0
0
View full text Add to dashboard Cite

Alkali-based half metals as sustainable materials for spin electronics and energy harvesting application — Materials computation

K.,

J.B.,

et al. 2024

Computational and Theoretical Chemistry

View full text Add to dashboard Cite

First principle studies on electronic and thermoelectric properties of Fe2TiSn based multinary Heusler alloys

Cited by 5 publications

References 129 publications

First‐Principles Study on Electronic and Thermal Transport Properties of FeRuTiX Quaternary Heusler Compounds (X=Si, Ge, Sn)

First‐Principles Study on Electronic and Thermal Transport Properties of FeRuTiX Quaternary Heusler Compounds (X=Si, Ge, Sn)

Temperature dependence of the mechanical properties of Heusler Fe2TiSi and
Mouchou,
Toual,
Azouaoui
et al. 2023
Computational Condensed Matter
2
0
0
0
View full text Add to dashboard Cite

Alkali-based half metals as sustainable materials for spin electronics and energy harvesting application — Materials computation

Contact Info

Product

Resources

About

First principle studies on electronic and thermoelectric properties of Fe2TiSn based multinary Heusler alloys

Cited by 5 publications

References 129 publications

First‐Principles Study on Electronic and Thermal Transport Properties of FeRuTiX Quaternary Heusler Compounds (X=Si, Ge, Sn)

First‐Principles Study on Electronic and Thermal Transport Properties of FeRuTiX Quaternary Heusler Compounds (X=Si, Ge, Sn)

Temperature dependence of the mechanical properties of Heusler Fe2TiSi and Mouchou, Toual, Azouaoui et al. 2023Computational Condensed Matter2000View full textAdd to dashboardCite

Alkali-based half metals as sustainable materials for spin electronics and energy harvesting application — Materials computation

Contact Info

Product

Resources

About

Temperature dependence of the mechanical properties of Heusler Fe2TiSi and
Mouchou,
Toual,
Azouaoui
et al. 2023
Computational Condensed Matter
2
0
0
0
View full text Add to dashboard Cite