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Volumn 89, Issue 15, 2014, Pages

Phonon thermal transport in strained and unstrained graphene from first principles

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EID: 84899748902     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.89.155426     Document Type: Article
Times cited : (400)

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    • The IFCs calculated using the QE package [54] were determined with a Perdew-Zunger exchange-correlation functional and a von Barth-Car norm-conserving, scalar relativistic pseudopotential. A large vacuum space, 30 Å, was used between periodic layers to avoid interlayer interactions. The harmonic IFCs were calculated within DFPT using a 120 Ryd plane-wave cutoff and 13×13×1 (Equation presented)-point meshes for the electronic and phonon calculations [54, 55]
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