Pregled bibliografske jedinice broj: 754959
Benchmarking van der Waals functionals with noncontact RPA calculations on graphene-Ag(111)
Benchmarking van der Waals functionals with noncontact RPA calculations on graphene-Ag(111) // Physical Review B - Condensed Matter and Materials Physics, 90 (2014), 075414, 7 doi:10.1103/PhysRevB.90.075414 (međunarodna recenzija, članak, znanstveni)
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Naslov
Benchmarking van der Waals functionals with noncontact RPA calculations on graphene-Ag(111)
Autori
Lončarić, Ivor ; Despoja, Vito
Izvornik
Physical Review B - Condensed Matter and Materials Physics (1098-0121) 90
(2014);
075414, 7
Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni
Ključne riječi
vdW functionals ; DFT ; metalic surface
Sažetak
We have benchmarked long range behavior of seven different van der Waals functionals comparing them with our ACF-RPA correlation calculations for graphene on a Ag(111) system. Correlation given by the second version of van der Waals density functional vdW-DF2 agrees remarkably well with our random phase approximation (RPA) calculation in the long range region. In the intermediate and shorter range regions combining vdW-DF2 correlation with proper exchange functional becomes important. We compared the results of the van der Waals functionals in this region to the previous RPA calculations and to some extent to experimental observations, and calculated that the combined vdW-DF2(C09x) or rev-vdW-DF2 functionals show satisfactory behavior.
Izvorni jezik
Engleski
Znanstvena područja
Fizika
POVEZANOST RADA
Ustanove:
Prirodoslovno-matematički fakultet, Zagreb
Citiraj ovu publikaciju:
Časopis indeksira:
- Current Contents Connect (CCC)
- Web of Science Core Collection (WoSCC)
- SCI-EXP, SSCI i/ili A&HCI
- Scopus
