Direct Solution to the Linearized Phonon Boltzmann Equation

被引:184
作者
Chaput, Laurent [1 ]
机构
[1] Univ Lorraine, Inst Jean Lamour, CNRS, UMR 7198, F-54506 Vandoeuvre Les Nancy, France
关键词
THERMAL-CONDUCTIVITY; 2ND SOUND; MG2SI;
D O I
10.1103/PhysRevLett.110.265506
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
The frequency dependent phonon Boltzmann equation is transformed to an integral equation over the irreducible part of the Brillouin zone. Simultaneous diagonalization of the collision kernel of that equation and a symmetry crystal class operator allow us to obtain a spectral representation of the lattice thermal conductivity valid at finite frequency. Combining this approach with density functional calculations, an ab initio dynamical thermal conductivity is obtained for the first time. The static thermal conductivity is also obtained as a particular case. The method is applied to C, Si, and Mg2Si and excellent agreement is obtained with the available static thermal conductivity measurements.
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页数:5
相关论文
共 19 条
[1]   Non-wetting crystal growth of Mg2Si by vertical Bridgman method and thermoelectric characteristics [J].
Akasaka, Masayasu ;
Iida, Tsutomu ;
Nemoto, Takashi ;
Soga, Junichi ;
Sato, Junichi ;
Makino, Kenichiro ;
Fukano, Masataka ;
Takanashi, Yoshifumi .
JOURNAL OF CRYSTAL GROWTH, 2007, 304 (01) :196-201
[2]   Phonon-phonon interactions in transition metals [J].
Chaput, Laurent ;
Togo, Atsushi ;
Tanaka, Isao ;
Hug, Gilles .
PHYSICAL REVIEW B, 2011, 84 (09)
[3]   Evaluation of computational techniques for solving the Boltzmann transport equation for lattice thermal conductivity calculations [J].
Chernatynskiy, Aleksandr ;
Phillpot, Simon R. .
PHYSICAL REVIEW B, 2010, 82 (13)
[4]   SECOND SOUND IN SOLIDS [J].
CHESTER, M .
PHYSICAL REVIEW, 1963, 131 (05) :2013-&
[5]   Ab initio calculation of the linewidth of various phonon modes in germanium and silicon -: art. no. 144304 [J].
Deinzer, G ;
Birner, G ;
Strauch, D .
PHYSICAL REVIEW B, 2003, 67 (14)
[6]   Phononic filter effect of rattling phonons in the thermoelectric clathrate Ba8Ge40+xNi6-x [J].
Euchner, H. ;
Pailhes, S. ;
Nguyen, L. T. K. ;
Assmus, W. ;
Ritter, F. ;
Haghighirad, A. ;
Grin, Y. ;
Paschen, S. ;
de Boissieu, M. .
PHYSICAL REVIEW B, 2012, 86 (22)
[7]  
Fugallo G., ARXIV12120470
[8]  
GUYER RA, 1964, PHYS REV A-GEN PHYS, V133, P1411
[9]   On the isotope effect in thermal conductivity of silicon [J].
Inyushkin, AV ;
Taldenkov, AN ;
Gibin, AM ;
Gusev, AV ;
Pohl, HJ .
PHYSICA STATUS SOLIDI C: CURRENT TOPICS IN SOLID STATE PHYSICS, VOL. 1, NO. 11, 2004, 1 (11) :2995-2998
[10]   Frequency dependence of the thermal conductivity of semiconductor alloys [J].
Koh, Yee Kan ;
Cahill, David G. .
PHYSICAL REVIEW B, 2007, 76 (07)