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Ward, Alister ; Broido, David ; Stewart, Derek A. ; Deinzer, Gernot

Ab initio theory of the lattice thermal conductivity in diamond

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

Veröffentlichungsdatum dieses Volltextes: 24 Sep 2010 07:39
Artikel
DOI zum Zitieren dieses Dokuments: 10.5283/epub.9466


Zusammenfassung

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 ...

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 representations of the interatomic forces and at the same time introduced no adjustable parameters. The calculated lattice thermal conductivities for isotopically enriched and naturally occurring diamond are both in very good agreement with experimental data. The role of the scattering of heat-carrying acoustic phonons by optic branch phonons is also investigated. We show that inclusion of this scattering channel is indispensable in properly describing the thermal conductivity of semiconductors and insulators. The accurate adjustable-parameter-free results obtained herein highlight the promise of this approach in providing predictive descriptions of the lattice thermal conductivity of materials.



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Details

DokumentenartArtikel
Titel eines Journals oder einer ZeitschriftPhysical Review B (PRB)
Verlag:AMER PHYSICAL SOC
Ort der Veröffentlichung:COLLEGE PK
Band:80
Seitenbereich:S. 125203
Datum16 September 2009
InstitutionenPhysik > Institut für Theoretische Physik > Entpflichtete oder im Ruhestand befindliche Professoren > Arbeitsgruppe Dieter Strauch
Identifikationsnummer
WertTyp
10.1103/PhysRevB.80.125203DOI
Klassifikation
NotationArt
66.70.-fPACS
63.20.kgPACS
71.15.MbPACS
Stichwörter / KeywordsPHONON DISPERSIONS; SINGLE-CRYSTALS; GERMANIUM; DYNAMICS; SILICON; SOLIDS; SI; SYSTEMS; MODULI; GE;
Dewey-Dezimal-Klassifikation500 Naturwissenschaften und Mathematik > 530 Physik
StatusVeröffentlicht
BegutachtetJa, diese Version wurde begutachtet
An der Universität Regensburg entstandenZum Teil
URN der UB Regensburgurn:nbn:de:bvb:355-epub-94667
Dokumenten-ID9466

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