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Ab initio theory of the lattice thermal conductivity in diamond

Ward, Alister, Broido, David, Stewart, Derek A. and Deinzer, Gernot (2009) Ab initio theory of the lattice thermal conductivity in diamond. Physical Review B (PRB) 80, p. 125203.

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Abstract

We present a first-principles theoretical approach to calculate the lattice thermal conductivity of diamond based on an exact solution of the Boltzmann transport equation. Density-functional perturbation theory is employed to generate the harmonic and third-order anharmonic interatomic force constants that are required as input. A central feature of this approach is that it provides accurate ...

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Item type:Article
Date:16 September 2009
Institutions:Physics > Institute of Theroretical Physics > Alumni or Retired Professors > Group Dieter Strauch
Identification Number:
ValueType
10.1103/PhysRevB.80.125203DOI
Classification:
NotationType
66.70.-fPACS
63.20.kgPACS
71.15.MbPACS
Keywords:ab initio calculations, Boltzmann equation, density functional theory, diamond, elemental semiconductors, phonon spectra, potential energy functions, thermal conductivity
Dewey Decimal Classification:500 Science > 530 Physics
Status:Published
Refereed:Yes, this version has been refereed
Created at the University of Regensburg:Partially
Item ID:9466
Owner only: item control page

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