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Showing 2025 · cond-mat.mtrl-sciShow all
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cond-mat.mtrl-sci2025
Atomic forces from correlation energy functionals based on the adiabatic-connection fluctuation-dissipation theorem
Damian Contant, Maria Hellgren
We extend the capabilities of correlation energy functionals based on the adiabatic-connection fluctuation-dissipation theorem by implementing the analytical atomic forces within t…
cond-mat.mtrl-sci2025
Crystal field tuned spin-flip luminescence in NiPS3
Léonard Schue, Nashra Pistawala, Hebatalla Elnaggar +8
Layered magnetic materials potentially hold the key to future applications based on optical control and manipulation of magnetism. NiPS3, a prototype member of this family, is anti…