647 citations · 884 across the 21 of their papers we have counts for
20 papers · 1 filter
Origins of Pressure-Enhanced Thermal Transport in Organic Semiconductors
Lukas Legenstein, Sandro Wieser, Michele Simoncelli +1
While pressure is known to dramatically alter the electronic properties of organic semiconductors, its impact on their thermal conductivity remains poorly understood. We combine ma…
Thermal transport in crystals: from the quantum Dyson equation to mesoscopic phonon hydrodynamics
Enrico Di Lucente, Michele Simoncelli, Nicola Marzari
Thermal transport in dielectric, non-magnetic crystals is mediated by quantized lattice vibrations, which drift and interact when driven out of equilibrium by a temperature gradien…
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…
Thermal transport of amorphous hafnia across the glass transition
Zezhu Zeng, Xia Liang, Zheyong Fan +3
Heat transport in glasses across a wide range of temperature is vital for applications in gate dielectrics and heat insulator. However, it remains poorly understood due to the chal…
Heat transport in crystalline organic semiconductors: coexistence of phonon propagation and tunneling
Lukas Legenstein, Lukas Reicht, Sandro Wieser +2
Understanding heat transport in organic semiconductors is of fundamental and practical relevance. Therefore, we study the lattice thermal conductivities of a series of (oligo)acene…
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…
Defect-tolerant electron and defect-sensitive phonon transport in quasi-2D conjugated coordination polymers
Hio-Ieng Un, Kamil Iwanowski, Jordi Ferrer Orri +7
Thermoelectric materials, enabling direct waste-heat to electricity conversion, need to be highly electrically conducting while simultaneously thermally insulating. This is fundame…
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…
Lattice distortion leads to glassy thermal transport in crystalline CsBiICl
Zezhu Zeng, Zheyong Fan, Michele Simoncelli +5
The glassy thermal conductivities observed in crystalline inorganic perovskites such as CsBiICl is perplexing and lacking theoretical explanations. Here, we first e…
Temperature-invariant heat conductivity from compensating crystalline and glassy transport: from the Steinbach meteorite to furnace bricks
Michele Simoncelli, Daniele Fournier, Massimiliano Marangolo +6
The thermal conductivities of crystals and glasses vary strongly and with opposite trends upon heating, decreasing in crystals and increasing in glasses. Here, we show--both with f…
First-principles characterization of thermal conductivity in LaPO4-based alloys
Anees Pazhedath, Lorenzo Bastonero, Nicola Marzari +1
Alloys based on lanthanum phosphate (LaPO) are often employed as thermal barrier coatings, due to their low thermal conductivity and structural stability over a wide temperat…
Viscous heat backflow and temperature resonances in extreme thermal conductors
Jan Dragašević, 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…
Vibrational and thermal properties of amorphous alumina from first principles
Angela F. Harper, Kamil Iwanowski, William C. Witt +2
Amorphous alumina is employed ubiquitously as a high-dielectric-constant material in electronics, and its thermal-transport properties are of key relevance for heat management in e…
Crossover from Boltzmann to Wigner thermal transport in thermoelectric skutterudites
Enrico Di Lucente, Michele Simoncelli, Nicola Marzari
Skutterudites are crystals with a cage-like structure that can be augmented with filler atoms ("rattlers"), usually leading to a reduction in thermal conductivity that can be explo…
Thermal conductivity of glasses above the plateau: first-principles theory and applications
Michele Simoncelli, Francesco Mauri, Nicola Marzari
Predicting the thermal conductivity of glasses from first principles has hitherto been a prohibitively complex problem. In fact, past works have highlighted challenges in achieving…
Many-body Green's function approach to lattice thermal transport
Giovanni Caldarelli, Michele Simoncelli, Nicola Marzari +2
Recent progress in understanding thermal transport in complex crystals has highlighted the prominent role of heat conduction mediated by interband tunneling processes, which emerge…
Wigner formulation of thermal transport in solids
Michele Simoncelli, Nicola Marzari, Francesco Mauri
Two different heat-transport mechanisms are discussed in solids: in crystals, heat carriers propagate and scatter particle-like as described by Peierls' formulation of the Boltzman…
Unified theory of thermal transport in crystals and disordered solids
Michele Simoncelli, Nicola Marzari, Francesco Mauri
Crystals and glasses exhibit fundamentally different heat conduction mechanisms: the periodicity of crystals allows for the excitation of propagating vibrational waves that carry h…