Unveiling the Role of Spin Currents on the Giant Rashba Splitting in Single-Layer WSe.

The Rashba spin splitting in uniaxial, inversion-asymmetric materials has attracted considerable interest for spintronic applications. The most widely used theoretical framework to model such states is Kohn-Sham density functional theory (DFT) in combination with standard (semi)local exchange-correlation density functional approximations (DFAs). However, in the presence of spin-orbit coupling, DFT misses contributions due to modification of the many-body interaction by spin currents .

Chemical bonding in Uranium-based materials: A local vibrational mode case study of Cs UO Cl and UCl crystals.

The Local Vibrational Mode Analysis, initially applied to diverse molecular systems, was extended to periodic systems in 2019. This work introduces an enhanced version of the LModeA software, specifically designed for the comprehensive analysis of two and three-dimensional periodic structures. Notably, a novel interface with the Crystal package was established, enabling a seamless transition from molecules to periodic systems using a unified methodology.