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Ab Initio Green-Kubo Approach for the Thermal Conductivity of Solids

MPG-Autoren
http://pubman.mpdl.mpg.de/cone/persons/resource/persons21413

Carbogno,  Christian
Theory, Fritz Haber Institute, Max Planck Society;

http://pubman.mpdl.mpg.de/cone/persons/resource/persons22064

Scheffler,  Matthias
Theory, Fritz Haber Institute, Max Planck Society;
Department of Chemistry and Biochemistry, University of California at Santa Barbara;
Materials Department, University of California at Santa Barbara;

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Volltexte (frei zugänglich)

1608.06917.pdf
(Preprint), 638KB

PhysRevLett.118.175901.pdf
(Verlagsversion), 364KB

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Zitation

Carbogno, C., Ramprasad, R., & Scheffler, M. (2017). Ab Initio Green-Kubo Approach for the Thermal Conductivity of Solids. Physical Review Letters, 118(17): 175901. doi:10.1103/PhysRevLett.118.175901.


Zitierlink: http://hdl.handle.net/11858/00-001M-0000-002C-EC7A-9
Zusammenfassung
We herein present a first-principles formulation of the Green-Kubo method that allows the accurate assessment of the non-radiative thermal conductivity of solid semiconductors and insulators in equilibrium ab initio molecular dynamics calculations. Using the virial for the nuclei, we propose a unique ab initio definition of the heat flux. Accurate size- and time convergence are achieved within moderate computational effort by a robust, symptotically exact extrapolation scheme. We demonstrate the capabilities of the technique by investigating the thermal conductivity of extreme high and low heat conducting materials, namely diamond Si and tetragonal ZrO2.