Lattice dynamic properties of BaSi2 and BaGe2 from first principle calculations

被引：32

作者：

Peng, H. ^{[1
]}

Wang, C. L. ^{[1
]}

Li, J. C. ^{[1
]}

Zhang, R. Z. ^{[1
]}

Wang, M. X. ^{[1
]}

Wang, H. C. ^{[1
]}

Sun, Y. ^{[1
]}

Sheng, M. ^{[1
]}

机构：

[1] Shandong Univ, Sch Phys, State Key Lab Crystal Mat, Jinan 250100, Peoples R China

来源：

PHYSICS LETTERS A | 2010年 / 374卷 / 36期

关键词：

Thermoelectric; Phonon mode; First principle calculation; THERMOELECTRIC PROPERTIES; ORTHORHOMBIC BASI2;

D O I：

10.1016/j.physleta.2010.07.037

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

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. (C) 2010 Elsevier B.V. All rights reserved.

引用

页码：3797 / 3800

页数：4

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