相关论文: Revisiting thermal transport in CuCl: First-princi…

An innovative method is developed for accurate determination of thermodynamic properties as a function of temperature by revisiting the density functional theory (DFT) based quasiharmonic approach (QHA). The present methodology individually…

It is well known that conventional harmonic lattice dynamics cannot be applied to energetically unstable crystals at 0 K, such as high temperature body centered cubic (BCC) phase of crystalline Zr. Predicting phonon spectra at finite…

Low lattice thermal conductivity is essential for high thermoelectric performance of a material. Lattice thermal conductivity is often computed using density functional theory (DFT), typically at a high computational cost. Training machine…

On the basis of the self-consistent phonon theory and the special displacement method, we develop an approach for the treatment of anharmonicity in solids. We show that this approach enables the efficient calculation of…

The anharmonic phonon properties of type-I filled inorganic clathrates Ba8 Ga16 Ge30 and Sr8 Ga16 Ge30 are obtained from the first-principles calculations by considering the temperature-dependent sampling of the potential energy surface and…

We propose a size-consistent Gr\"uneisen-quasiharmonic approach (GQA) to calculate the lattice thermal conductivity $\kappa_l$ where the Gr\"uneisen parameters that measure the degree of phonon anharmonicity are calculated directly using…

We present high-resolution measurements of the thermal expansion and the magnetostriction of TlCuCl$_{3}$ which shows field-induced antiferromagnetic order. We find pronounced anomalies in the field and temperature dependence of different…

In the present communication we consider the one-dimensional (1D) isotopically disordered lattice with the harmonic potential. Our analytical method is adequate for any 1D lattice where potential energy can be presented as the quadratic…

Using harmonic and anharmonic force constants extracted from density-functional calculations within a supercell, we have developed a relatively simple but general method to compute thermodynamic and thermal properties of any crystal. First,…

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 review our recent development of a first-principles lattice dynamics method that can treat anharmonic effects nonperturbatively. The method is based on the self-consistent phonon theory and temperature-dependent phonon frequencies can be…

We study the pairing instability of a two-dimensional metallic system induced by Ising-nematic quantum fluctuations in the presence of an unavoidable relevant coupling of the nematic order parameter to the elastic modes (acoustic phonons)…

Inorganic clathrates such as Ba$_8$Ga$_{x}$Ge$_{46-x}$ and Ba$_8$Al$_{x}$Si$_{46-x}$ commonly exhibit very low thermal conductivities. A quantitative computational description of this important property has proven difficult, in part due to…

The impact of point defects on thermal transport in uranium nitride (UN) is investigated using a MLIP combined with Green-Kubo (GK) and normal mode analysis (NMA) methods over 300-1500 K. In pristine UN, temperature-dependent calculations…

In the present work, we performed calculations of the lattice thermal conductivity (LTC) and electron-phonon interactions in crystalline and amorphous gallium oxide. The calculations were performed by coupling a machine-learned interatomic…

Numerical calculations of lattice thermal conductivity are reported for the binary alloys NiPd and NiPt. The present work is a continuation of an earlier paper by us [PRB, 72, 214207 (2005)]which had developed a theoretical framework for…

First-principles based modeling on phonon dynamics and transport using density functional theory and Boltzmann transport equation has proven powerful in predicting thermal conductivity of crystalline materials, but it remains unfeasible for…

Understanding the microscopic processes affecting the bulk thermal conductivity is crucial to develop more efficient thermoelectric materials. PbTe is currently one of the leading thermoelectric materials, largely thanks to its low thermal…

The phonon dispersion relations of crystal lattices can often be well-described with the harmonic approximation. However, when the potential energy landscape exhibits more anharmonicity, for instance, in case of a weakly bonded crystal or…

We present a technique to calculate the transport properties through one-dimensional models of molecular wires. The calculations include inelastic electron scattering due to electron-lattice interaction. The coupling between the electron…