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Electronic structure and elastic properties of double half-Heusler thermoelectric materials MgXY2Z2 (X=Zr/Hf, Y=Pd/Pt, Z=Bi/Sb). / Filanovich, A.; Lukoyanov, A.; Povzner, A.
In: Physica B: Condensed Matter, Vol. 669, 415280, 01.11.2023.

Research output: Contribution to journal › Article › peer-review

Harvard

Filanovich, A, Lukoyanov, A & Povzner, A 2023, 'Electronic structure and elastic properties of double half-Heusler thermoelectric materials MgXY2Z2 (X=Zr/Hf, Y=Pd/Pt, Z=Bi/Sb)', Physica B: Condensed Matter, vol. 669, 415280. https://doi.org/10.1016/j.physb.2023.415280

APA

Filanovich, A., Lukoyanov, A., & Povzner, A. (2023). Electronic structure and elastic properties of double half-Heusler thermoelectric materials MgXY2Z2 (X=Zr/Hf, Y=Pd/Pt, Z=Bi/Sb). Physica B: Condensed Matter, 669, [415280]. https://doi.org/10.1016/j.physb.2023.415280

Vancouver

Filanovich A, Lukoyanov A, Povzner A. Electronic structure and elastic properties of double half-Heusler thermoelectric materials MgXY2Z2 (X=Zr/Hf, Y=Pd/Pt, Z=Bi/Sb). Physica B: Condensed Matter. 2023 Nov 1;669:415280. doi: 10.1016/j.physb.2023.415280

Author

Filanovich, A. ; Lukoyanov, A. ; Povzner, A. / Electronic structure and elastic properties of double half-Heusler thermoelectric materials MgXY2Z2 (X=Zr/Hf, Y=Pd/Pt, Z=Bi/Sb). In: Physica B: Condensed Matter. 2023 ; Vol. 669.

BibTeX

@article{7c5cdaaea2d640d58423a902a0049829,
title = "Electronic structure and elastic properties of double half-Heusler thermoelectric materials MgXY2Z2 (X=Zr/Hf, Y=Pd/Pt, Z=Bi/Sb)",
abstract = "Double half Heusler alloys are promising materials for utilization in thermoelectric power converters. Recently, the lattice thermal conductivity of 118 such alloys was predicted using machine learning based screening, in particular, five compositions with the lowest thermal conductivity were identified. In this work, within the ab initio approach, we study the electronic and elastic properties of these five double half Heusler alloys considering two possible crystalline modifications - with space groups I-42d and F-43m. It is found that MgZrPd2Bi2, MgHfPd2Bi2, and MgZrPt2Bi2 have a band gap width of less than 0.14 eV, which is smaller than for other compounds of this class and indicates that these compounds can exhibit excellent electronic thermoelectric properties. Moreover, from the analysis of the elastic characteristics, we show that these compounds are ductile and have a low anisotropy of the elastic properties.",
author = "A. Filanovich and A. Lukoyanov and A. Povzner",
note = "The research was carried out within the state assignment of Ministry of Science and Higher Education of the Russian Federation (theme “Electron” No. 122021000039-4 and FEUZ-2023-0015).",
year = "2023",
month = nov,
day = "1",
doi = "10.1016/j.physb.2023.415280",
language = "English",
volume = "669",
journal = "Physica B: Condensed Matter",
issn = "0921-4526",
publisher = "Elsevier BV",

}

RIS

TY - JOUR

T1 - Electronic structure and elastic properties of double half-Heusler thermoelectric materials MgXY2Z2 (X=Zr/Hf, Y=Pd/Pt, Z=Bi/Sb)

AU - Filanovich, A.

AU - Lukoyanov, A.

AU - Povzner, A.

N1 - The research was carried out within the state assignment of Ministry of Science and Higher Education of the Russian Federation (theme “Electron” No. 122021000039-4 and FEUZ-2023-0015).

PY - 2023/11/1

Y1 - 2023/11/1

N2 - Double half Heusler alloys are promising materials for utilization in thermoelectric power converters. Recently, the lattice thermal conductivity of 118 such alloys was predicted using machine learning based screening, in particular, five compositions with the lowest thermal conductivity were identified. In this work, within the ab initio approach, we study the electronic and elastic properties of these five double half Heusler alloys considering two possible crystalline modifications - with space groups I-42d and F-43m. It is found that MgZrPd2Bi2, MgHfPd2Bi2, and MgZrPt2Bi2 have a band gap width of less than 0.14 eV, which is smaller than for other compounds of this class and indicates that these compounds can exhibit excellent electronic thermoelectric properties. Moreover, from the analysis of the elastic characteristics, we show that these compounds are ductile and have a low anisotropy of the elastic properties.

AB - Double half Heusler alloys are promising materials for utilization in thermoelectric power converters. Recently, the lattice thermal conductivity of 118 such alloys was predicted using machine learning based screening, in particular, five compositions with the lowest thermal conductivity were identified. In this work, within the ab initio approach, we study the electronic and elastic properties of these five double half Heusler alloys considering two possible crystalline modifications - with space groups I-42d and F-43m. It is found that MgZrPd2Bi2, MgHfPd2Bi2, and MgZrPt2Bi2 have a band gap width of less than 0.14 eV, which is smaller than for other compounds of this class and indicates that these compounds can exhibit excellent electronic thermoelectric properties. Moreover, from the analysis of the elastic characteristics, we show that these compounds are ductile and have a low anisotropy of the elastic properties.

UR - http://www.scopus.com/inward/record.url?partnerID=8YFLogxK&scp=85170240377

UR - https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=tsmetrics&SrcApp=tsm_test&DestApp=WOS_CPL&DestLinkType=FullRecord&KeyUT=001075065200001

U2 - 10.1016/j.physb.2023.415280

DO - 10.1016/j.physb.2023.415280

M3 - Article

VL - 669

JO - Physica B: Condensed Matter

JF - Physica B: Condensed Matter

SN - 0921-4526

M1 - 415280

ER -

ID: 44707849