10 papers · 1 filter
Competition between local magnetic disorder and altermagnetism in doped FeSb
Enrico Di Lucente, Michele Simoncelli
Recent experimental reports suggest that the narrow-gap nonmagnetic semiconductor FeSb can be transformed into an altermagnetic metal through Co doping (CoFeS…
Lattice thermal transport from phonon spectra beyond perturbation theory
Zezhu Zeng, Michele Simoncelli, David E. Manolopoulos
We develop a molecular dynamics framework to compute the mode-resolved phonon spectral density from classical correlations of an annihilation-like phonon variable. For harmonic osc…
Phonon collisional broadening and heat transport beyond the Boltzmann equation
Enrico Di Lucente, Nicola Marzari, Michele Simoncelli
In crystals, macroscopic technological properties such as thermal conductivity originate from the microscopic drift and scattering of phonons, commonly described by the Boltzmann T…
Viscous heat backflow and temperature resonances in extreme thermal conductors
Jan DragaÅ¡eviÄ, Bogdan Rajkov, Michele Simoncelli
We demonstrate that non-diffusive, fluid-like heat transport, such as heat backflowing from cooler to warmer regions, can be induced, controlled, and amplified in extreme thermal c…
Bond-Network Entropy Governs Heat Transport in Coordination-Disordered Solids
Kamil Iwanowski, Gábor Csányi, Michele Simoncelli
Understanding how the vibrational and thermal properties of solids are influenced by atomistic structural disorder is of fundamental scientific interest, and paramount to designing…
Thermal Conductivity Predictions with Foundation Atomistic Models
Balázs Póta, Paramvir Ahlawat, Gábor Csányi +1
Advances in machine learning have led to the development of foundation models for atomistic materials chemistry, enabling quantum-accurate descriptions of interatomic forces across…