Abstract

This paper explores structural, phonon, electronic and thermoelectric properties of Zr_0.25Ti_0.75GeSb. By doping 0.25 Zr to TiGeSb the space group of this compound changes to P4/mm. Lattice constants and bulk modulus demonstrate relative increase compared to TiGeSb. This increment is low and expected. Furthermore, phonon calculations of Zr_0.25Ti_0.75GeSb were carried out by Quantum Espresso code. Electronic and thermoelectric calculations were performed using Wien2k software and accessory code Boltztrap. This compound has metallic nature and contribution of i orbitals among atoms with d orbital for atom “Ti1” is the highest. In thermoelectric properties, figure of merit of Zr_0.25Ti_0.75GeSb is significantly increased compared to bulk of TiGeSb in both xx and zz directions at low temperatures. However, at high temperatures it is lower.

中文翻译：

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Zr 0.25 Ti 0.75 GeSb的结构，声子，电子和热电性质

摘要

本文探讨了Zr _0.25 Ti _0.75 GeSb的结构，声子，电子和热电性质。通过将0.25 Zr掺杂到TiGeSb中，该化合物的空间基团变为P 4 / mm。与TiGeSb相比，晶格常数和体积模量显示出相对增加。此增量很小，是预期的。此外，通过量子Espresso代码进行了Zr _0.25 Ti _0.75 GeSb的声子计算。使用Wien2k软件和附件代码Boltztrap进行电子和热电计算。该化合物具有金属性质，并且在d个原子之间具有i轨道原子“ Ti1”的轨道最高。在热电性能方面，与低温下在xx和zz方向上的TiGeSb的体积相比，Zr _0.25 Ti _0.75 GeSb的品质因数显着提高。但是，在高温下它较低。