High dimensionless figure of merit in full Heusler alloy Ru2ZrSi: A first principles study

Abstract

We have carried out a theoretical calculation using the full-potential linearized augmented plane-wave method (FP-LAPW), based on density functional theory (DFT) and implemented in the wien2k program to investigate the structural, electronic, elastic and thermoelectric properties of full Heusler alloy Ru2ZrSi. As the exchange and correlation potential, we used two approximations: the generalized gradient approximation of Perdew-Burke-Ernzerhof (GGA-PBE) and Tran-Blaha-modified Beck-Johnson approximation (TB-mBJ). The electronic band structures and density of states reveal that Ru2ZrSi has a semiconductor character with an indirect band gap equals to 0.25 eV and 0.96 eV for GGA-PBE and TB-mBJ approximation respectively. In addition,the mechanical and elastic properties reveal that the Ru2ZrSi material is mechanically stable, anisotropic and ductile.Moreover, this compound is characterized by high values of the merit factor (ZT) (close to the unity) and Seebeck coefficient (S) which make it promising candidate for thermoelectric applications. It is noteworthy that the present calculationis the first quantitative theoretical prediction of the electronic, elastic and thermoelectric properties for this compound awaiting experimental confirmation.