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cond-mat.mtrl-sci2011★ 172 cited
Linear density response function in the projector-augmented wave method: Applications to solids, surfaces, and interfaces
Jun Yan, Jens. J. Mortensen, Karsten W. Jacobsen +1
We present an implementation of the linear density response function within the projector-augmented wave (PAW) method with applications to the linear optical and dielectric propert…
cond-mat.mes-hall2011★ 79 cited
Multiterminal single-molecule--graphene-nanoribbon thermoelectric devices with gate-voltage tunable figure of merit ZT
Kamal K. Saha, Troels Markussen, Kristian S. Thygesen +1
We study thermoelectric devices where a single 18-annulene molecule is connected to metallic zigzag graphene nanoribbons (ZGNR) via highly transparent contacts that allow for injec…