First-principles calculations on the electronic structure and thermoelectric properties of quaternary Heusler compounds: LiScPtSi and LiScPdGe
J Singh, K Kaur, MA Bhat, UB Sharopov… - Materials Today …, 2022 - Elsevier
This research work explores the two quaternary Heusler compounds within the 18-valence
electron formalism ie LiScPtSi and LiScPdGe as the capable thermoelectric materials in the
temperature range of 1200 K. The band structure of these compounds reports the indirect
bandgap of 1.08 eV for LiScPtSi and 0.5352 eV for LiScPdGe, also declares as p-type
semiconductors. This report presents the structural, electronic, phonon, elastic and
mechanical properties for the practical utilization of the materials. The melting point of …
electron formalism ie LiScPtSi and LiScPdGe as the capable thermoelectric materials in the
temperature range of 1200 K. The band structure of these compounds reports the indirect
bandgap of 1.08 eV for LiScPtSi and 0.5352 eV for LiScPdGe, also declares as p-type
semiconductors. This report presents the structural, electronic, phonon, elastic and
mechanical properties for the practical utilization of the materials. The melting point of …
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