Lattice dynamic properties of BaSi2 and BaGe2 from first principle calculations |
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| Authors: | H Peng CL Wang JC Li RZ Zhang MX Wang HC Wang Y Sun M Sheng |
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| Institution: | School of Physics, State Key Laboratory of Crystal Materials, Shandong University, Jinan 250100, PR China |
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| Abstract: | First principle calculations have been performed to study the lattice vibration of BaX2 (X = Si, Ge). A rigid-unit vibrational mode has been observed, and this mode confines and scatters acoustic phonon modes, leading to a low thermal conductivity. Their stability is analyzed from the calculations of thermodynamic properties. |
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| Keywords: | Thermoelectric Phonon mode First principle calculation |
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