相关论文: Lattice thermal conductivity of disordered binary …

A first principles density functional based linear response theory (the so called Density Functional Perturbation theory \cite{dfpt}) has been combined separately with two recently developed formalism for a systematic study of the lattice…

We demonstrate that a model of disordered Anderson lattices can account for many non-Fermi liquid features observed in a number of Kondo alloys. Due to the exponential nature of the Kondo temperature scale, even moderate disorder leads to a…

By using quantitative information about the radiation diffuse-scattering intensity of the disordered f.c.c. substitutional alloy the Fourier component of mixing energies of atoms may be estimated. We have to use the measurement data of the…

We describe a theoretical and computational approach to calculate the vibrational, elastic, and thermal properties of materials from the low-temperature quantum regime to the high-temperature anharmonic regime. This approach is based on…

In this paper, thermal transport in bond-disordered harmonic chains is revisited in detail using a nonequilibrium Green's function formalism. For strong bond disorder, thermal conductivity is independent of the system size. However, kinetic…

To elucidate the relationship between a crystal's structure, its thermal conductivity, and its phonon dispersion characteristics, an analysis is conducted on layered diatomic Lennard-Jones crystals with various mass ratios. Lattice dynamics…

In the design of materials with low lattice thermal conductivity, compounds with high density, low speed of sound, and complexity at either the atomic, nano- or microstructural level are preferred. The layered compound Mg$_3$Sb$_2$ defies…

Prediction of lattice thermal conductivity is important to many applications and technologies, especially for high-throughput materials screening. However, the state-of-the-art method based on three-phonon scattering process is bound with…

The impact of lattice type, period, porosity and thickness of two-dimensional silicon phononic crystals on the reduction of thermal conductance by coherent modification of phonon dispersion is investigated using the theory of elasticity and…

We calculate the zero-temperature resistivity of model 3-dimensional disordered metals described by tight-binding Hamiltonians. Two different mechanisms of disorder are considered: diagonal and off-diagonal. The non-equilibrium Green…

In this work, we show a phenomenological alloy-like fit of the thermal conductivity of (A)d1:(B)d2 superlattices with d1 /= d2, i.e. non-symmetric structure. The presented method is a generalization of the Norbury rule of the summation of…

We have theoretically studied the effect of disorder on ultracold alkaline-earth atoms governed by the Kondo lattice model in an optical lattice via simplified double-well model and hybridization mean-field theory. Disorder-induced…

The temperature ($T$) and frequency ($\omega$) dependent conductivity of weakly disordered Luttinger liquids is calculated in a systematic way both by perturbation theory and from a finite temperature renormalization group (RG) treatment to…

The predictive modeling of lattice thermal conductivity is of fundamental importance for the understanding and design of materials for a wide range of applications. Two major approaches, namely molecular dynamics (MD) simulations and…

We derive the thermal conductivities of one-dimensional harmonic and anharmonic lattices with self-consistent heat baths (BRV lattice) from the Single-Mode Relaxation Time (SMRT) approximation. For harmonic lattice, we obtain the same…

The lattice thermal expansion and conductivity in bulk Mo and W-based transition metal dichalcogenides are investigated by means of density functional and Boltzmann transport theory calculations. To this end, a recent van der Waals density…

Valence electron count (VEC) 18 half-Heusler (hH) alloys are considered promising for high-temperature thermoelectric applications due to their high Seebeck coefficient, mechanical stability, and robustness. However, their relatively large…

Engineering thermal transport in two dimensional materials, alloys and heterostructures is critical for the design of next-generation flexible optoelectronic and energy harvesting devices. Direct experimental characterization of lattice…

We propose an efficient numerical method to compute configuration averages of observables in disordered open quantum systems whose dynamics can be unraveled via stochastic trajectories. We prove that the optimal sampling of trajectories and…

Strongly correlated fermions in a crystal or in an optical lattice in the presence of binary alloy disorder are investigated. We employ the statistical dynamical mean-field theory, which incorporates both, local fluctuations due to disorder…