Jose Flores
Author's posts
Mar 28
New playground materials: Magnetic nitrides Perovskites
In our most recent work, we propose nitrides in perovskite type structures with magnetic rare-earth metals. These materials appear to be thermodynamically stable and, in spite of possessing different crystal structures and different atomic environments, they retain the magnetic moment of the corresponding elemental rare-earth metal. We find both magnetic metals and semiconductors, with a …
Feb 05
Transparente Elektronik gewinnt an Fahrt
This research is featured in CSCS (National supercomputer center of Switzerland) here: link and other sites such as PhysOrg and HPCwire! German version: An transparenter Elektronik wird intensiv geforscht. Sie steht für perfektes Design elektronsicher oder optischer Geräte. Forscher der Universität Basel haben nun mit Hilfe von Computersimulation auf dem Supercomputer «Piz Daint» chemische Elemente identifiziert, …
Nov 26
Revealing unexplored dopants in semiconducting materials
The advancement of transparent electronics, one of the most anticipated technological developments for the future, is currently inhibited by a shortage of high-performance p-type conductors. In materials, doping is the intentional introduction of impurities into an intrinsic semiconductor for the purpose of modulating its electrical and optical and structural properties. Recent demonstration of tin monoxide as …
Oct 12
Emergence of Perovskite (MAPI) phases upon little compression
Perovskites are among the most promising and versatile class of candidate compounds for new or improved materials in energy applications, including photovoltaics, superconductivity, and lasing. With the general formula ABX3, the perovskite structure consists of corner-sharing BX6 octahedra forming a three-dimensional (3D) framework that provides room for the A units in the resulting cuboctahedral cavities. …
Aug 21
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 …
Aug 08
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 …
Aug 06
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 …
Jul 27
“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 …
Jul 07
Crystal defects for qubits
We had the opportunity to attend the CECAM-Workshop “Crystal defects for qubits, single photon emitters and nanosensors” in Bremen (Germany), an interesting and forefront workshop in crystal defects for quibits. Since we all know, the leading contender is the nitrogen-vacancy center in diamond which may be considered as a robust quantum tool. Several quantum algorithms and …
Dec 18
Structures of exohedrally decorated C60-Fullerenes
In our most recent publication we studied the exohedrally metal decorated carbon-fullerenes. These systems are a promising material for its good hydrogen adsorption (high concentrations and with optimal binding energies) properties. Since their geometry and type of coverage play a key role in determining the H2 adsorption mechanism, in this paper just accepted in Carbon …
