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Royo Valls

Contact Data

Phone: + 34 935 801 853
Ext: 283
Fax: + 34 935 805 729
E-mail: [javascript protected email address]
Dep: Materials Simulation and Theory


In my PhD, at Universitat Jaume I (Castelló), I employed mesoscopic modeling (k·p) combined with many-body correlation techniques, such as DFT and Configuration Interaction, to study the effect of different types of quantum confinements (spatial, electric, magnetic and dielectric) on the electronic structure of 0D semiconductor nanostructures, such as, quantum dots, rings and colloidal nanocrystals, and to predict novel optoelectronic properties experimentally measurable in absorption/emission optical spectra or single-electron tunneling transport experiments.

In my two postdoctoral stays at the Italian National Research Council (NANO-S3, Modena) I extended my experience in nanosemiconductor optoelectronics by focusing on quasi-1D systems as formed in core- multishell nanowires. I developed DFT and time-dependent DFT computational programs to study the electronic structure, plasmonic excitations and magnetoconductance of free electron gases formed in remotely doped core-multishell nanowires. In this period I acquired strong computational skills in many-body physics and linear response theory.

With the aim of expanding my methodological competences, in 2015 I joined the Theory and Simulation Group at ICMAB-CSIC (Barcelona), a leading team in the field of atomistic materials simulation, to study phononic (thermal) properties of multidomain ferroelectrics, semiconductor nanowires and molecular junctions, with state-of-the-art atomistic techniques. In the first year at ICMAB I developed a quantum phonon transport simulator based on nonequilibrium Green’s functions with which I proposed the first solid-state polarizer of thermal fluxes based on ferroelectric domain walls. I also combine this type of non interacting phonon transport calculations with molecular dynamics to devise heat transport functionalities with potential applications in the fields of thermoelectrics and phononics.

In October 2017 I join the team of Dr. Massimilano Stengel at ICMAB to take part in a challenging project (awarded with an ERC Consolidator Grant) aimed at developing the theory and computational tools enabling a multiscale modeling of flexoelectricity from first principles.


Research interest

My research activities are currently devoted to use and develop frontier electronic-structure methods to study novel flexoelectric properties of materials. I am developing a set of efficient computational routines that exploit the Density Functional Perturbation Theory tools to approach the flexoelectric properties of any bulk material from first principles. The software is being incorporated in a popular open source computation package and will provide the Material Science community fast access to the key flexoelectric material  magnitude, the flexoelectric tensor, which to date has only been possible to obtain for a small number of materials after an arduous computation process.

In parallel, I am continuously active in the research on thermal transport simulations. I combine nonequilibrium Green's functions and Molecular Dynamics calculations on different heterostructured materials, ranging from ferroelectric domain walls to semiconductor nanowires or molecular systems, to devise heat transport functionalities such as thermal switchers, filters or rectifiers with potential applications in the field of phononics.

As a theorist, I have regularly collaborated with experimental groups in joined studies leading to very satisfactory outcomes. These include, the first observation of molecular coupling hybridization in the quantum states of laterally coupled quantum dots or the first demonstration of effective modulation-doping in core-multishell nanowires, which paved the way for high-mobility electronics in a new class of nanomaterials.



University Degrees

Graduated in Chemistry (2005)
Universitat Jaume I, Spain



Doctorate, University and Year:

Ph.D. in Theoretical and Computational Chemistry (2010)
Universitat Jaume I, Spain


Numerical and analytical methods for effective mass simulations of electronic and optical properties of semiconductor nanostructures under external fields. Full Configuration Interaction and Density Functional Theory  methods to study strong correlated systems. Random Phase Approximation and Time Dependent Local Density Approximation to study elementary excitations of electron gases in extended systems. Atomistic simulation methods for phonon (heat) transport in heterostructures, non-equilibrium Green's function formalism and molecular dynamics simulations.

Most significative academic merits

2015   Beatriu de Pinós postdoctoral fellowship at ICMAB-CSIC, Spain

2013   Val I+D postdoctoral fellowship at Universitat Jaume I (Castelló, Spain) and at the CNR-NANO Institute (Modena, Italy)

2011   Postdoc at the CNR-NANO Institute (Modena, Italy)


Ph.D. of the year on Basic Sciences (2012)
Universitat Jaume I, Spain

Banco Santander young researchers awards (2015)
Universitat Jaume I, Spain


Scientific Highlights

  1. M. Royo, C. Escorihuela-Sayalero, J. Íñiguez, and R. Rurali, A phonon polarizer based on ferroelectric domain walls, Physical Review Materials 1, R051402 (2017).

  2. M. Royo, A. Antidormi, and R. Rurali, A Thermal Switch for Coherent Phonons Based on a Molecular Junction, The Journal of Physical Chemistry C 121, 10571 (2017).
  3. M. Royo, M. De Luca, R. Rurali, I. Zardo, A review on III-V core-multishell nanowires: growth, properties, and applications, Journal of Physics D: Applied Physics 50, 143001 (2017).

  4. J. Jadczak, P. Plochocka, A. Mitioglu, I. Breslavetz, M. Royo, A. Bertoni , G. Goldoni, T. Smolenski, P. Kossacki, A. Kretinin, Hadas Shtrikman and D. K. Maude, Unintentional High-Density p-Type Modulation Doping of a GaAs/AlAs Core–Multishell Nanowires, Nano Letters 14, 2807 (2014).
  5. S. Funk, M. Royo, I. Zardo, D. Rudolph, S. Morkötter, B. Mayer, J. Becker, A. Bechtold,  S. Matich, M. Döblinger, M. Bichler, G. Koblmueller, J. Finley, A. Bertoni, G. Goldoni, G. Abstreiter, High mobility one- and two- dimensional electron systems in nanowire-based quantum heterostructures, Nano Letters 13, 6189 (2013).