Jose Flores
Author's posts
Apr 20 2021
Design of electrides: from magnetism to topological phases
In our most recent work is featured as an Editor suggestion’s in Phys Rev. Materials! In this work, we propose a design scheme to explore potential electrides. The searches start with rare-earth-based ternary halides, then we remove the halogen anions and perform global structure optimization to obtain thermodynamically stable or metastable phases with an excess …
Apr 20 2021
Synthesis of a new layered phase predicted by our calculations: a correlated metal?
This is an exciting work we have the opportunity to collaborate with experimental colleagues at the University of Osaka. A new layered perovskite-type oxide Ba2RhO4 was synthesized by a high-pressure technique and predicted by our calculations. The crystal and electronic structure were studied by both experimental and computational tools. Structural refinements for powder x-ray diffraction …
Oct 09 2020
Interview by RCS for the Holy Grails in Science
I had the great pleasure to be invited to contribute to the excellent article on Holy Grails in Science by RCS Chemistryworld (https://www.chemistryworld.com/). See the original link: https://www.chemistryworld.com/holy-grails The interview was by JENNIFER NEWTON on Sept. 2020 (original interview here) ‘Contrary to an experimentalist, the only thing I need is a very comfy …
Apr 26 2020
Selected as an Emerging leader by the Journal of Physics: Condensed Matter
I am very honoured to be selected as one of the Emerging leaders by the Journal of Physics: Condensed Matter in its Edition of 2019. Accordingly to the guidance, “Exceptional candidates, top research on different fields in Condensed Matter Physics, with a prospect career are nominated by the editorial board of the Journal”. The following …
Mar 06 2020
Scientific visit to Japan spring-2020!
During February (2020), I visited various top-research institutes in Japan. I gave three seminars and one small crash-course on computational methods for structure prediction. I visited Prof. Ishiwata’s group in Osaka, Prof. Arita’s at The University of Tokyo, Hongo campus and RIKEN in Saitama and Dr’s Tadano group at NIMS in Tsukuba. This was my …
Feb 06 2020
Our most recent article is published in Nature!
Together with collaborators in Spain (Prof. Errea and his team), Italy (Prof. Mauri and his team), France (Prof. Calandra), Germany (Dr Sanna), and Japan (Prof. Arita, Prof. Koretsune and Prof. Tadano) we have shown, in our most recent publication that the crystal structure of the record superconducting LaH10 compound is stabilised by nuclear quantum fluctuations. …
Sep 28 2019
Granted supercomputer project in Europe’s fastest supercomputer!
Our third computing grant, the second one in CSCS (Swiss National supercomputer), has been accepted! The project proposes a vital study of unconventional high-performance p-type transparent conductor materials. For the following 2 years, we will have access to 1.4 Million computing node hours in the fastest supercomputer in Europe! The supercomputer is hosted by the Swiss National …
Sep 16 2019
Enhancing transparent copper iodide, available dopants?
In our most recent work, the zinc blende phase of copper iodide (CuI) was investigated using a computational high-throughput approach. This material notably holds the record hole conductivity for intrinsic transparent p-type semiconductor. In our study, eight impurities suitable for n-type doping were discovered. Unfortunately, the work reveals that donor doping is hindered by compensating …
May 17 2019
Review on high-Tc superconductors: Methods and Materials
I am very excited to finally release my latest work that has been running on parallel for more than a year. Notably, the last five months have been of an intense, insane amount of work. The number of hours invested in this work has been many more from the initially planned. I wish to thank …
Mar 28 2019
New playground materials: Magnetic nitrides Perovskites
We propose a novel class of materials: stable nitrides with a perovskite-type structure and magnetic rare-earth metals. These materials are thermodynamically stable and, despite possessing the different atomic environments, retain the magnetic moment of their guest, the rare-earth metal. We find both magnetic metals and insulators, with a variable range of magnetic moments and some …
Feb 05 2019
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 2018
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 2018
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 2018
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 2018
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 2018
Doping polyethylene, the next superconductor?
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 2018
“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 2018
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 …
May 31 2018
SuperMUC will build a high pressure materials database.
Our computing project has just been accepted to run in the SuperMUC Petascale System. With more than 2.3 millions of computing cores at our disposition the grant in its first phase will serve to construct a database for materials under pressure. The project will runs until 2020 including a second phase with possible extension of …
Dec 18 2017
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 …
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Visit to Japan February (2020)
Ishiwata-sensei's team eager of condensed matter physics and pizza! During my visit to the University of Osaka.
Seminar at Eremets’ group MPI-Mainz (2020)
This year promises much more exciting news. I was kindly invited by one of the leaders -worldwide- in the field of superconducting hydrides. His team have measured the highest superconducting transition at 250 K! (the machine in the picture)
Our work featured in the Cover of PCCP (2019)
Visit to RIKEN Japan (2018)
