88 research outputs found
Excitons and biexcitons in symmetric electron-hole bilayers
Symmetric electron-hole bilayer systems have been studied at zero temperature
using the diffusion quantum Monte Carlo method. A flexible trial wave function
is used that can describe fluid, excitonic and biexcitonic phases. We calculate
condensate fractions and pair correlation functions for a large number of
densities rs and layer separations d. At small d we find a one-component fluid
phase, an excitonic fluid phase, and a biexcitonic fluid phase, and the
transitions among them appear to be continuous. At d = 0, excitons appear to
survive down to about rs = 0.5 a.u., and biexcitons form at rs > 2.5 a.u.Comment: 5 pages, 4 figure
Metallic Icosahedron Phase of Sodium at Terapascal Pressures
Alkali metals exhibit unexpected structures and electronic behavior at high
pressures. Compression of metallic sodium (Na) to 200 GPa leads to the
stability of a wide-band-gap insulator with the double hexagonal hP4 structure.
Post-hP4 structures remain unexplored, but they are important for addressing
the question of the pressure at which Na reverts to a metal. Here we report the
reentrant metallicity of Na at the very high pressure of 15.5 terapascal (TPa),
predicted using first-principles structure searching simulations. Na is
therefore insulating over the large pressure range of 0.2-15.5 TPa. Unusually,
Na adopts an oP8 structure at pressures of 117-125 GPa, and the same oP8
structure at 1.75-15.5 TPa. Metallization of Na occurs on formation of a stable
and striking body-centered cubic cI24 electride structure consisting of Na12
icosahedra, each housing at its center about one electron which is not
associated with any Na ions.Comment: 5 pages, 4 figures, PRL (2015
Prediction of 10-fold coordinated TiO2 and SiO2 structures at multimegabar pressures.
We predict by first-principles methods a phase transition in TiO2 at 6.5 Mbar from the Fe2P-type polymorph to a ten-coordinated structure with space group I4/mmm. This is the first report, to our knowledge, of the pressure-induced phase transition to the I4/mmm structure among all dioxide compounds. The I4/mmm structure was found to be up to 3.3% denser across all pressures investigated. Significant differences were found in the electronic properties of the two structures, and the metallization of TiO2 was calculated to occur concomitantly with the phase transition to I4/mmm. The implications of our findings were extended to SiO2, and an analogous Fe2P-type to I4/mmm transition was found to occur at 10 TPa. This is consistent with the lower-pressure phase transitions of TiO2, which are well-established models for the phase transitions in other AX2 compounds, including SiO2. As in TiO2, the transition to I4/mmm corresponds to the metallization of SiO2. This transformation is in the pressure range reached in the interiors of recently discovered extrasolar planets and calls for a reformulation of the equations of state used to model them.We gratefully acknowledge financial support from the Engineering and Physical Sciences Research Council (EPSRC) of the UK and Peterhouse, Cambridge. Computational resources were provided by the High Performance Computing Service (HPCS) at the University of Cambridge and the Archer facility of the UK’s national high-performance computing service for which access was obtained via the UKCP consortium.This is the accepted manuscript of a paper published in the Proceedings of the National Academy of Sciences (Lyle MJ, Pickard CJ, Needs RJ, Proceedings of the National Academy of Sciences, 2015, 112, 6898-6901, doi:10.1073/pnas.1500604112). The final version is available at http://dx.doi.org/10.1073/pnas.150060411
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