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Not all materials are metallic under pressure: tuning the gap !

Highly stable materials are usually wide-gap insulators, where covalency dominates the ionic exchange, such as in carbon (diamond), MgO, and LiH, to name a few.  In our latest work,  in collaboration with experimental teams in USA,  UK, and Japan we studied the enhanced stability of Sn3N4 to applied pressure and temperature. Our predicted phase transitions were confirmed by state-of-the-art Synchrotron X-ray diffraction and …

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Possible superconductivity in hydrogenated carbon nanostructures

In this work we present an application of density-functional theory for superconductors (SCDFT) to superconductivity in hydrogenated carbon nanotubes and fullerane (hydrogenated fullerene). We show that these systems are chemically similar to graphane (hydrogenated graphene) and like graphane, upon hole doping, develop a strong electron phonon coupling. This could lead to superconducting states with critical …

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Doping@HP the case of polyethylene: superconductivity!

High pressure is an exciting field that has evolved incredibly far since the pioneering work of Cailletet, Amagat and Bridgman. A substantial amount of research in the field of high pressure (post-Bridgman era) was triggered by the tantalizing idea of metalizing hydrogen (Wigner and Huntington transition) which dates back to the mid 30’s. The metalization …

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“Cold-Passivation” of Defects in Tin-Based Oxides

Our latest results arising from a collaborative work with experimental groups in École Polytechnique Fédérale de Lausanne (EPFL), Neuchâtel,  University of California Berkeley, National Institute of Advanced Industrial Science and Technology (AIST Japan) and the Institute for Nanotechnology, University of Twente, is published now in Journal of Physical Chemistry C  (link). In this work we …

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