Lattice dynamic properties of BaSi2 and BaGe2 from first principle calculations

• DOI: 10.1016/j.physleta.2010.07.037
• Publication Date: 2010-07-20T09:03:09Z
• Authors: H. Peng; C.L. Wang; J.C. Li; R.Z. Zhang; M.X. Wang; H.C. Wang; Y. Sun; M. Sheng
• Keywords: 0103 physical sciences; 7. Clean energy; 01 natural sciences

Abstract First principle calculations have been performed to study the lattice vibration of Ba X 2 ( 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.