Density-functional theory based structural, mechanical, thermal, electronic, and thermoelectric properties of Zr2XNiSb2 (where X = Fe, Pd, Pt) double half-Heusler alloys

被引：0

作者：

Kalsoom, Ummay ^{[1
]}

Kalsoom, Ambreen ^{[1
]}

Hussain, Altaf ^{[2
]}

Rafiq, Muhammad Amir ^{[2
]}

Mirza, Misbah ^{[3
]}

Qureshi, Waseem Akhtar ^{[4
]}

Tariq, Maha ^{[1
]}

Batool, Zahida ^{[2
]}

Nisa, Mehrun ^{[1
]}

机构：

[1] GovtSadiq Coll Women Univ Bahawalpur, Dept Phys, Bahawalpur 63100, Pakistan

[2] Islamia Univ Bahawalpur, Inst Phys, Bahawalpur 63100, Pakistan

[3] Women Univ, Dept Phys, Multan 60000, Pakistan

[4] Islamia Univ Bahawalpur, Cholistan Inst Desert Studies CIDS, Baghdad Ul Jadeed Campus, Bahawalpur 63100, Pakistan

来源：

PHYSICA B-CONDENSED MATTER | 2025年 / 700卷

关键词：

Heusler alloys; Mechanical anisotropy; Electronic properties; Thermal properties; Thermoelectric properties; DFT; OPTICAL-PROPERTIES; GE; ZR; SE; SI;

D O I：

10.1016/j.physb.2025.416897

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

This study investigated the structural, mechanical, thermal, electronic, and thermoelectric properties of double half-Heusler (DHH) alloys Zr2XNiSb2 (X = Fe, Pd, Pt) by density functional theory(DFT). The elasticconstants computation suggested that compounds possess mechanical stability. Moreover, estimated elastic constants have been used to compute additional mechanical parameters. The band gap analysis revealed that Zr2FeNiSb2 is identified as a semiconductor with an indirect band gap of 0.462 eV. However, Zr2PdNiSb2 and Zr2PtNiSb2 exhibited metallic characteristics, as indicated by pseudo gaps of 0.511 eV and 0.517 eV, respectively. The higher values of Debey temperature from 262.02 to 396.9 K indicated that compounds were more stable at elevated temperatures. Moreover, higher values of the thermal power factor (PF) up to4.97 x 10 11 W/mK2s and electrical conductivity 1.64 x 1020 S/ms at 1160 K suggested that compounds could be used as promising candidates for thermoelectric materials.

引用

页数：12

共 85 条

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