On the interplay of thermodynamic and structural properties of LiZn-based half-Heusler alloys

被引：1

作者：

Ettah, E. B. ^{[1
]}

Minakova, Kseniia ^{[2
]}

Ishaje, M. E. ^{[1
]}

Sirenko, Valentyna ^{[3
]}

机构：

[1] Cross River Univ Technol, Dept Phys, Calabar, Nigeria

[2] Natl Tech Univ Kharkiv Polytech Inst, Dept Phys, Kharkiv, Ukraine

[3] Natl Acad Sci Ukraine, B Verkin Inst Low Temp Phys & Engn, Kharkiv, Ukraine

来源：

LOW TEMPERATURE PHYSICS | 2023年 / 49卷 / 11期

关键词：

half-Heusler LiZnAs; LiZnP; LiZnSb alloys; structure; bandgap; Debye vibrational energy; heat capacity;

D O I：

10.1063/10.0021371

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

The half-Heusler LiZnX (X = As, P, and Sb) alloys have gained a significant attention due to their exceptional thermoelectric and magnetic properties, making them a promising material for various applications. In this study, we employ density functional theory to investigate the data on structural and thermodynamics properties of the LiZnX (X = As, P, and Sb) half-Heusler alloys. First-principles calculations as implemented in quantum Espresso simulation software were used. We observed that LiZnX (X = As, P, and Sb) will be easily compressed due to the small value of its bulk modulus. We obtained that the structure is stable and corresponds a half-Heusler crystal one. The Debye model correctly predicts the observed low-temperature dependence of heat capacity, which is proportional to the Debye T-3 law. At room temperature, Debye specific heat C-v = 70 J / (K & sdot;N & sdot;mol).

引用

页码：1263 / 1267

页数：5

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