IMIT Members Publish a Major Scientific Advance in the prestigious npj Computational Materials

The article includes the participation of two members of IMIT (CONICET–UNNE): CONICET postdoctoral fellow Dr. Juan J. Aucar and CONICET senior researcher Dr. Gustavo A. Aucar. The work was carried out within the framework of an international scientific collaboration initiated in 2021 with Dr. Alessandro Stroppa from the University of L’Aquila (Italy).

The contribution of these IMIT researchers places IMIT (CONICET–UNNE) within a distinguished international scientific collaboration and highlights the achievements of the Institute’s Atomic and Molecular Physics Group, as well as its active involvement in international partnerships that promote cutting-edge scientific advances in this and other research fields.

Innovation and State-of-the-Art Modeling

The research combines the experimental synthesis of novel materials with computational simulations based on ab-initio (first-principles) theories to investigate chiral hybrid perovskites, a family of materials with significant potential for applications including photonics and spintronics. The results demonstrate how specific modifications of the organic molecules enable the simultaneous control of nonlinear optical properties and spin-related electronic properties, providing new strategies for the rational design of functional materials.

In this context, IMIT’s contribution was central to the extension and implementation of the Electronic Chirality Measure (ECM) within a four-component relativistic framework. This theoretical tool makes it possible to quantify the electronic chirality of molecules containing heavy atoms and to investigate how this chirality is transferred to materials of technological interest.