High temperature thermoelectric performance of p-type TaRhSn half Heusler compound: A computational assessment

Electronic structure, thermomechanical and phonon properties of inverse perovskite oxide (Na3OCl): An ab initio study

“…Another parameter called the Poisson's ratio (υ) can be used to indicate the nature of bonding forces present in a solid. For materials with noncentral bonds υ < 0.25; while as the solids exhibiting central forces between the constituents, its value must lie in the range from 0.25 to 0.50 . In our calculations, the Poisson's ratio for Na 3 OCl is 0.18 suggesting that the noncentral forces are present.…”

“…while as the solids exhibiting central forces between the constituents, its value must lie in the range from 0.25 to 0.50. 36 In our calculations, the Poisson's ratio for Na 3 OCl is 0.18 suggesting that the noncentral forces are present. According to Pugh's criterion, the material is ductile if B/G > 1.75, otherwise brittle.…”

Recent advances in designing thermoelectric materials

“…2 shows the maximum ZT achieved for bulk thermoelectric materials over the past six years as a function of temperature. 33–234…”

A case study of Fe2TaZ (Z = Al, Ga, In) Heusler alloys: hunt for half-metallic behavior and thermoelectricity

“…where S is the Seebeck coefficient, T is the absolute temperature, s is the electrical conductivity, and k is the total thermal conductivity. 5,6 Mathematically discussing this relation, we can argue that a good thermoelectric material should have a maximum S 2 s (called power factor), and a low thermal conductivity k. It is very difficult to nd a suitable material for thermoelectric application with such ideal properties (lower thermal conductivity and higher power factor) because both these quantities are strongly coupled and depend on the crystal structure and electronic properties of a material. DFT has been proved to be a powerful tool to investigate new materials for intriguing properties in a much more adequate way.…”

“…Hence, to fix the parameters for the performance of thermoelectric materials in a simple way, the figure of merit ( zT ) has become a handy tool for researchers.where S is the Seebeck coefficient, T is the absolute temperature, σ is the electrical conductivity, and κ is the total thermal conductivity. 5,6 Mathematically discussing this relation, we can argue that a good thermoelectric material should have a maximum S 2 σ (called power factor), and a low thermal conductivity κ . It is very difficult to find a suitable material for thermoelectric application with such ideal properties (lower thermal conductivity and higher power factor) because both these quantities are strongly coupled and depend on the crystal structure and electronic properties of a material.…”