Related papers: Matryoshka Phonon Twinning in alpha-GaN
The temperature-dependent phonons are a generalization of interatomic force constants varying in T, which as found widespread use in computing the thermal transport of materials. A formal justification for using this combination to access…
Higher-order phonon scatterings beyond fourth order remain largely unexplored despite their potential importance in strongly anharmonic materials at elevated temperatures. We develop a theoretical formalism for first-principles calculation…
Because electrons and ions form a coupled system, it is a priori clear that the dynamics of the lattice should reflect symmetry breaking within the electronic degrees of freedom. This has been recently clearly evidenced for the case of…
Non-equilibrium transport and phonon branch-resolved size effects in single-layer graphene materials are studied under a multi-temperature kinetic model, which is developed for capturing the branch-dependent electron-phonon coupling.…
The microscale thermal transport properties of $\alpha$RDX are believed to be major factors in the initiation process. In this study we present a thorough examination of phonon properties which dominate energy storage and transport in…
The breakdown of translational symmetry at heterointerfaces leads to the emergence of new phonon modes localized near the interface. These interface phonons play an essential role in thermal/electrical transport properties in devices…
Recently, three-component new fermions in topological semimetal MoP are experimentally observed, which may have potential applications like topological qubits, low-power electronics and spintronics. These are closely related to thermal…
The thermal conductivity of two-dimensional (2D) materials is critical in determining their suitability for several applications, from electronics to thermal management. In this study, we have used Molecular Dynamics (MD) simulations to…
Understanding phonons in $\alpha$-RuCl$_3$ is critical to analyze the controversy around the observation of the half-integer thermal quantum Hall effect. While many studies have focused on the magnetic excitations in $\alpha$-RuCl$_3$, its…
Nonequilibrium multi-carrier thermal transport is essential for both scientific research and technological applications in electronic, spintronic, and energy conversion devices. This article reviews the fundamentals of phonon, electron,…
Strain engineering is a very effective method to continuously tune the electronic, topological, optical and thermoelectric properties of materials. In this work, strain-dependent phonon transport of recently-fabricated antimonene (Sb…
We investigate the phononic in-plane longitudinal low-temperature thermal conductivity kappa_ab of the Kitaev quantum magnet alpha-RuCl3 for large in-plane magnetic fields up to 33 T. Our data reveal for fields larger than the critical…
Understanding the coupling between structural phase transitions and thermal transport is essential for designing functional materials with tunable properties. Here, we investigate this interplay in CaSnF$_6$ by combining first-principles…
Understanding heat transport in organic semiconductors is of fundamental and practical relevance. Therefore, we study the lattice thermal conductivities of a series of (oligo)acenes, where an increasing number of rings per molecule leads to…
Using the phonon Boltzmann transport formalism and density functional theory based calculations, we show that stanene has a low thermal conductivity. For a sample size of 1$\times$1 $\mu$m$^{2}$ ($L\times W$), the lattice thermal…
We have studied the effects of phonon-boundary scattering on the thermal transport in topological Kondo insulator, SmB$_6$. The studies have been performed by using the $3\omega$ method in the temperature range 300K - 3K. We show that the…
Metallic transition-metal nitrides (TMNs) are promising conductive ceramics for many applications, whose thermal transport is of great importance in device design. It is found metallic TiN and HfN hold anomalous thermal transport behaviors…
To explore the thermal and thermoelectric potential of 2D materials, we study the h-NbN monolayer, which lacks mirror symmetry and features a large acoustic-optical phonon gap and quadratic flexural mode. First-principles calculations and…
We systematically demonstrate the temperature-dependent thermal transport properties in crystalline Ge$_2$Sb$_2$Te$_5$via first-principles density functional theory-informed linearized Boltzmann transport equation. The investigation,…
As nanostructured devices become prevalent, interfaces often play an important role in thermal transport phenomena. However, interfacial thermal transport remains poorly understood due to complex physics across a wide range of length scales…