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- de Almeida, J. S., et al.
(author)
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On the dynamical stability and metallic behavior of YH3 under pressure
- 2009
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In: Applied Physics Letters. - : AIP Publishing. - 0003-6951 .- 1077-3118. ; 94:25, s. 251913-
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Journal article (peer-reviewed)abstract
- Wereport on the behavior of structural and electronic properties ofyttrium trihydride under pressure using first principles calculations. We showthat YH3 undergoes a structural transformation and its high pressurephase is dynamically stable under pressure since the peak atthe imaginary frequencies of the phonon density of states, whichaccount for the structural instability disappears at high pressure. Additionally,our GW calculations indicate a metallization of the high pressurecubic phase of YH3.
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- Klintenberg, Mattias, et al.
(author)
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Evolving properties of two-dimensional materials : from graphene to graphite
- 2009
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In: Journal of Physics. - : IOP Publishing. - 0953-8984 .- 1361-648X. ; 21:33, s. 335502-
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Journal article (peer-reviewed)abstract
- We have studied theoretically, using density functional theory, several material properties when going from one C layer in graphene to two and three graphene layers and on to graphite. The properties we have focused on are the elastic constants, electronic structure (energy bands and density of states), and the dielectric properties. For any of the properties we have investigated the modification due to an increase in the number of graphene layers is within a few per cent. Our results are in agreement with the analysis presented recently by Kopelevich and Esquinazi (unpublished).
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