相关论文: Improved Calculation of Acoustic Deformation Poten…

We report first-principles calculations of electron-phonon coupling in bilayer graphene and the corresponding contribution to carrier scattering. At the phonon $\Gamma$ point, electrons with energies less than 200 meV are scattered…

We present an extension of the second-principles density functional theory (SPDFT) method to perform time-dependent simulations. Our approach, which calculates the evolution of the density matrix in real time and real space using the…

Within the framework of density functional perturbation theory (DFPT), we implement and test a novel "metric wave" response-function approach. It consists in the reformulation of an acoustic phonon perturbation in the curvilinear frame that…

We demonstrate the opportunities of first-principles density functional theory (DFT) calculations for the development of new metallurgical refining processes. As such, a methodology based on DFT calculations is developed to discover new…

The past decade has seen the emergence of ab initio computational methods for calculating phonon-limited carrier mobilities in semiconductors with predictive accuracy. More realistic calculations ought to take into account additional…

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…

The lattice dynamics of AgPd, Ni55Pd45, Ni95Pt05, and Cu0.715Pd0.285 intermetallic have been investigated using the DFT calculation. The phonon dispersions and phonon densities of states along for two symmetry directions are calculated by…

We present a first-principles study of the magnetotransport phenomena in p-doped diamond via the exact solution of the linearized Boltzmann transport equation, in which the materials' parameters, including electron-phonon and phonon-phonon…

Density-potential functional theory (DPFT) is an alternative formulation of orbital-free density functional theory that may be suitable for modeling the electronic structure of large systems. To date, DPFT has been applied mainly to quantum…

Phonon lifetime calculations from first principles usually rely on time consuming molecular dynamics calculations, or density functional perturbation theory (DFPT) where the zero temperature crystal structure is assumed to be dynamically…

Rhenium diboride is a recently recognized ultra-incompressible superhard material. Here we report the electronic (e), phonon (p), e-p coupling and thermal properties of ReB$_2$ from first-principles density-functional theory (DFT)…

Stochastic and mixed stochastic-deterministic density functional theory (DFT) are promising new approaches for the calculation of the equation-of-state and transport properties in materials under extreme conditions. In the intermediate warm…

Diamond and cBN are two of the most promising ultra-wide-band-gap (UWBG) semiconductors for applications in high-power high-frequency electronic devices. Yet despite extensive studies on carrier transport in these materials, there are large…

Understanding the processes governing the dissociation of excitons to free charge carriers in semiconductors and insulators is of central importance for photovoltaic applications. Dyson's $\mathcal{S}$-matrix formalism provides a framework…

We report that single interatomic potential, developed using Gaussian regression of density functional theory calculation data, has high accuracy and flexibility to describe phonon transport with ab initio accuracy in two different…

The knowledge of effective masses is a key ingredient to analyze numerous properties of semiconductors, like carrier mobilities, (magneto-)transport properties, or band extrema characteristics yielding carrier densities and density of…

Thermal properties of solid-state materials are a fundamental topic of study with important practical implications. For example, anisotropic displacement parameters (ADPs) are routinely used in physics, chemistry, and crystallography to…

The success of first principles electronic structure calculation for predictive modeling in chemistry, solid state physics, and materials science is constrained by the limitations on simulated length and time scales due to computational…

Because of high surface-to-volume ratio, the most prominent size effect limiting thermal transport originates from phonon-surface scattering in nanostructures. Herein we propose the mechanism of phonon scattering by the bond strength…

We formulate and implement Cyclic Density Functional Theory (Cyclic DFT) -- a self-consistent first principles simulation method for nanostructures with cyclic symmetries. Using arguments based on Group Representation Theory, we rigorously…