Computational design of environment-friendly functional oxides for applications as piezoelectric, anti-ferroelectrics and multiferroics


CALL: 2015

DOMAIN: MS - Materials, Physics and Engineering


LAST NAME: Iniguez Gonzalez




KEYWORDS: Computational Materials Design, First-principles simulation, Functional oxides, Nano-structures, Piezoelectrics, Anti-ferroelectrics, Multiferroics, Environment-friendly materials

START: 2015-06-13

END: 2018-12-31


Submitted Abstract

The aim of GREENOX is to welcome Prof. Laurent Bellaiche, from the University of Arkansas (USA), as a 6-month visitor in the LIST group working on functional oxides.GREENOX aligns with current efforts to identify environment-friendly materials with tailored electromechanical and magnetoelectric properties. Such materials are key elements in a wide range of existing (e.g., piezoelectric transducers, actuators) and envisioned (e.g., piezoelectric energy harvesters, anti-ferroelectric pulsed-power generators, multiferroic low-power memories) applications that could be revolutionary for the corresponding technologies. GREENOX will use the theoretical tools developed by Prof. Bellaiche to design materials capable of meeting the industrial demands on these fronts, and will test them experimentally.We will focus on solid solutions Bi1-xRxFeO3, where R is a lanthanide atom. Prof. Bellaiche has recently shown that these compounds – based on multiferroic BiFeO3, an intensively studied material as it displays coupled ferroelectric and magnetic orders at room temperature – posses a peculiar phase diagram with myriads of competing phases. This offers unique opportunities to engineer their response to external stimuli. GREENOX will apply advanced methods for computational materials design to find the conditions in which these compounds display optimum performances as piezoelectrics, anti-ferroelectrics or multiferroics.The collaboration between Prof. Bellaiche and the LIST group will be two fold. On the one hand, this project coincides with Dr. Jorge Íñiguez’s arrival to LIST, to work as project leader for computational materials physics. Dr. Íñiguez will be Prof. Bellaiche’s main collaborator, which will allow him to establish a new advanced-simulation line in Luxembourg. On the other hand, the most interesting predictions will be validated experimentally by the LIST group led by Prof. Kreisel. These researchers have a history of past collaborations with Prof. Bellaiche, which guarantees GREENOX success.Over the years, Prof. Bellaiche has pioneered the application of first-principles methods to the investigation of complex oxides in realistic conditions of temperature, applied fields, length and time scales, etc. This has allowed him to be one of the principal actors in the field of functional oxides in the past decades, producing a large number of breakthroughs that have gained him wide international recognition. Hence, beyond GREENOX specific goals, Prof. Bellaiche’s stay will allow the LIST team to improve the general quality of their core work on oxides, and to significantly increase the visibility and impact of their research.

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