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Ab initio theory of the lattice thermal conductivity in diamond

dc.contributor.authorWard, Alistair
dc.contributor.authorBroido, David
dc.contributor.authorStewart, Derek
dc.contributor.authorDeinzer, Gernot
dc.date.accessioned2009-09-18T19:31:20Z
dc.date.available2009-09-18T19:31:20Z
dc.date.issued2009-09-16
dc.description.abstractWe 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 thir-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.en_US
dc.description.sponsorshipThis work was supported by the National Science Foundation through grants No. CBET 0651318 and 0651427.en_US
dc.identifier.citationA. Ward, D. A. Broido, D. A. Stewart, and G. Birner, Physical Review B, 80, 125203 (2009)en_US
dc.identifier.otherDOI: 10.1103/PhysRevB.80.125203
dc.identifier.urihttps://hdl.handle.net/1813/13697
dc.language.isoen_USen_US
dc.publisherAmerican Physical Societyen_US
dc.subjectthermal conductivityen_US
dc.subjectfirst principlesen_US
dc.subjectdensity functional theoryen_US
dc.subjectab initioen_US
dc.subjectphononen_US
dc.subjectgermaniumen_US
dc.subjectsiliconen_US
dc.subjectinteratomic force constanten_US
dc.titleAb initio theory of the lattice thermal conductivity in diamonden_US
dc.typearticleen_US

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