Jose Flores
Author's posts
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 …
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 …
Nov 17 2017
Searching hole-electron substitutional dopants for TCO technologies
The combination of optical transparency and high electrical conductivity enables transparent conductive oxide (TCO) materials to be used for a wide range of applications -from simple smart window coatings to OLEDs and futuristic see-through displays. Doped tin-dioxide (SnO2) is an important semiconductor that is already used for these applications. However, in order to uncover the …
Jul 21 2017
Resolving the open controversies on the anomalous #superconducting trends in metastable phases of #Phosphorus
Among elemental compounds, the high-pressure superconducting phase diagram of phosphorus is one of the most complex. In this work, we measured electrical resistivity and performed ab initio superconductivity calculations in order to solve, for the first time the open controversies on the anomalous superconducting trends. Our work forms on a single picture a consistent scenario …
Jul 04 2017
Layered binaries as candidates for hard-magnets
For the most recent work on hard-magnetic systems we focused in binaries stacked layers of FePt, MnAl and MnGa. In this work an enhancement of the mangetocrystalline anisotropy was calculated for specially stacked structures. After a long search and great effort of the wonderful team of collaborators (special thanks and all the credit goes to …
Jun 21 2017
Piz Daint 3rd fastest supercomputer
The supercomputer ranking published on 19 June 2017, places Switzerland’s 19.6 petaflop Piz Daint supercomputer third in the world after Sunway TaihuLight and Tianhe 2, two Chinese supercomputers. Piz Daint’s recent upgrades allowed it to climb five positions up the ranking. With a performance of 93 petaflops, China’s TaihuLight is by far the most powerful number-cruncher …
Apr 14 2017
Cornell 2017: Hoffmann, Ashcroft, Mermin
During my days in Ithaca (Cornell University), I had the great opportunity to show part of my research work. I decided to present the research I had just finished at that time about the possibility to induce a metallic state in ice under pressure and upon doping; thinking that I could attract more attention and …
Mar 30 2017
Computing allocation in CSCS granted for my project !
Our first computing grant was just accepted by the CSCS! Last year I submitted a project requesting for 700 thousand computing nodes hours to run an exploration over hundreds of molecules. These systems are candidates to test under pressure, and upon doping for the potential to become high temperature superconductors. Last march 24th (2017) our …
Mar 14 2017
The elephant in the room of density-functional theory calculations
While basis set convergence sounds straightforward (though time-consuming) it is hard to rule out that underlying assumptions in the design of the basis set influences the results. However, converged basis set DFT results are needed to separate basis set errors from errors due to the functional. Multiwavelets, a systematic and adaptive multiresolution numerical solution of the …
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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)
