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Data-Efficient Machine learning for Predicting Dopant Formation Energies in TiO Monolayer
Kati Asikainen, Matti Alatalo, Marko Huttula +1
Machine learning models are increasingly applied in materials science, yet their predictive power is often constrained by data scarcity. Here, we show that accurate predictions can…
Investigating the Electronic and Magnetic Properties of NaFeMnO Cathode Materials with X-ray Compton Scattering
Veenavee Nipunika Kothalawala, Kosuke Suzuki, Johannes Nokelainen +21
We discuss electronic and magnetic properties of NaFeMnO, a promising Na-ion battery cathode material. Using x-ray Compton scattering, SQUID magnetometry, a…
Quasiparticle electronic structure and optical response (+BSE) of anatase TiO starting from modified HSE06 functionals
Sruthil Lal S. B, D Murali, Matthias Posselt +2
The quasiparticle electronic structure and optical excitation of anatase TiO is determined within the framework of many-body perturbation theory (MBPT) by combining the $G_0W_0…