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cond-mat.mtrl-sci2026
Magnetoelastic coupling descriptor for high-throughput ab initio search of magnetocaloric materials
Debajit Chakraborty, Kirill D. Belashchenko, Aleksander L. Wysocki
We use Landau theory of phase transitions to design a magnetoelastic coupling descriptor that can identify magnetic materials on the brink of a first-order transition, where a stro…
cond-mat.mtrl-sci2025
Electric Polarization-Driven Modulation of Fe Adatoms on Ferroelectric -InSe
Monirul Shaikh, Aleksander L. Wysocki
The interplay among structural, electronic, and magnetic properties of Fe adatoms on the surface of two-dimensional ferroelectric α-InSe is investigated using first-princi…
cond-mat.mtrl-sci2024
Low-Energy Magnetic States of Tb Adatom on Graphene
Monirul Shaikh, Alison Klein, Aleksander L. Wysocki
Electronic structure and magnetic interactions of a Tb adatom on graphene are investigated from first principles using combination of density functional theory and multiconfigurati…