The main objective of this Project is the computational design of high-performance functional MFTJs by interface engineering. For the practical evaluation of a large variety of model heterostructures we shall consider a set of performance criteria, including FE polarization stability, values of magnetic moments and TER ratio, and the strength of the coupling between polarization and magnetization.

To ensure the handles required to reach the main objective, several specific objectives have to be accomplished, as follows:

O1. To determine the configurations of the most performant, ideal MFTJs models (without interface defects).
O2. To bring relevant information on the effects of defects at interfaces on the performance of the MFTJs.
O3. To bring relevant information on the effect of strain on the MFTJs performance.
O4. To make a significant progress in tailoring the interface region in the presence of defects and strain, towards the realization of various electronic device architectures.

Algorithm to achieve the deliverables of the Project

Estimated results

- Design of atomistic and continuum medium MFTJs models.
- DFPT and continuum medium calculations on ideal heterostructures.
- Configurations and full characterization of most performant MFTJs.
- Structural and electronic properties of defective interfaces.
- Assessment of the defect imprints on the electronic structure at the interface and theoretical evaluation of conductance.
- Assessment of defect effects on interface properties and performance.
- Electronic properties and performance of strained heterostructures.
- Designs of MFTJs with stable ferroelectric polarization, high values of magnetic moments and TER ratio and strength of P-M coupling.
- Refinement of the DFT models based on the results of electrical /mechanical responses from Green's functions and continuum medium calculations.
- A number of minimum 6 articles published in ISI Web indexed journals during the project duration and 2-3 participations per year at international conferences.