Influence of high pressure on mechanical, electronic and thermoelectric transport properties of Tb-filled skutterudite; TbT4P12 (T = Fe, Ru, Os)

• Published in: Physica. B, Condensed matter Condensed matter, 2021-06, Vol.611, p.412702, Article 412702
• Main Authors: Nautiyal, Shashank, Yadav, Priya, Verma, U.P.
• Format: Article
• Language: English
• Subjects: Band structure; Correlation analysis; Density functional theory; Elastic constants; Elastic properties; Lattice parameters; Low temperature; Mechanical properties; Plane waves; Skutterudites; Studies; Thermoelectric properties; Thermoelectricity; Transport properties
• ISSN: 0921-4526; 1873-2135
• DOI: 10.1016/j.physb.2020.412702

The influence of high pressure on mechanical, electronic, and thermoelectric transport properties of TbT4P12 (T = Fe, Ru, Os) have been studied. All the calculations were performed using the full-potential linearized augmented plane wave method, as implemented in the WIEN2k code. The exchange-correlation energy is obtained using generalized gradient approximation due to Perdew-Burke-Ernzerhof for solids. Optimized equilibrium lattice constants of these compounds are in good agreement with the reported experimental values. These compounds are metallic, mechanically stable, but brittle. The values of elastic constants increase with the increase in pressure and become stiffer at high pressure. TbT4P12 (T = Fe, Ru, Os) are suitable for low-temperature thermoelectric applications and among these compounds, TbFe4P12 is most efficient. •Mechanical & electronic properties of Tb(Ru/Os)4P12 are reported for the first time.•Thermoelectric properties of Tb(Fe/Ru/Os)4P12 are reported for the first time.•TbFe4P12 is most efficient for low-temperature thermoelectric applications.•TbFe4P12 and TbOs4P12 are stable in FM phase and TbRu4P12 in AFM phase.•Studied compounds are mechanically stable and exhibits brittle nature.