Periodic Reporting for period 1 - SuperSpinHyMol (Modelling superconductivity and spin-related effects in hybrid molecular/two-dimensional materials)
Okres sprawozdawczy: 2017-10-01 do 2019-09-30
The project SuperSpinHyMol had as a main objective the development of a full theoretical and computational framework for the rational design of a new generation of hybrid molecular/2D nanodevices with the aim of coupling coherently distant molecular spin qubits via interface states that can be tuned by chemical engineering. Thus, through this project we have explored the electronic, magnetic and superconducting properties of (a) novel molecular nanomagnets, (b) transition metal dichalcogenides (TMDs) and transition metal trihalides (TMHs) layered materials as a function of dimensionality and (c) hybrid vdW heterostructures by combination of them. In line with the main objectives of the proposed action, state-of-the-art first principles combined with effective ligand field calculations have been performed, predicting and modelling the magneto-structural properties of new magnetic materials, exploring their transport properties and investigating spin-related effects on the interface of hybrid molecular/2D materials.
The above-mentioned research results have been presented in the following international conferences, workshops, symposiums and seminars (selected):
2019
7th Workshop on 2D Materials. Elche, Spain. “First principles studies on van der Waals magnetic systems” (Invited talk)
Joint Symposium of Nanocohybri and Molspin Cost Actions: Hybrid Devices based on Superconductors and on Molecular Spins. Lisboa, Portugal. “Electronic structure and magnetic anisotropy: from molecular nanomagnets to 2D materials” (Invited talk)
Invited Seminar at Jacobs University (invited by Prof. Kortz). Bremen, Germany. “Lanthanide single-ion magnets and molecular spin qubits based on polyoxometalates”.
Invited Seminar at Universidad Santiago de Chile (invited by Dr. Aravena). Santiago, Chile. “Electronic Structure and Magnetic Anisotropy: from Molecular Nanomagnets to 2D Materials”
2018
43th International Conference on Coordination Chemistry (ICCC). Sendai, Japan. “Lanthanide single-ion magnets and molecular spin qubits based on polyoxometalates” (Contributed talk)
16th International Conference on Molecule-Based Magnets (ICMM). Rio de Janeiro, Brazil. (Poster)
Rising star ICMM2018 Pre-Conference. Rio de Janeiro, Brasil. “Spin states, vibrations and spin relaxation in molecular nanomagnets” (Invited talk)
International Symposium on Metal-Oxo Cluster Sciences: Exploring Novel Possibilities. Tokyo, Japan. “Lanthanide single-ion magnets and molecular spin qubits based on polyoxometalates” (Invited talk)
Invited Seminar at ICMol, University of Valencia (invited by Prof. Coronado). Valencia, Spain. “Introduction to DFT and application to layered materials”.
2017
C2TM Workshop on Advanced Materials & CheMat Doctoral Programme. Lisboa, Portugal. “Rational design and modelling of f-block single-ion magnets” (Invited talk)
The ER also participated in DESY Open Day and Science Night 2017 and shared scientific knowledge and an overview to his research to a general public through informal conversations. More than 10,000 visitors attended this event.
Two popular science articles were written and published in Investigación y Ciencia (“Viaje a universo de dos dimensiones” in September 2018) and Spektrum der Wissenchaft (“Zweidimensional Revolution” in November 2019), the Spanish and German versions of Scientific American, respectively.