相关论文: Improved tetrahedron method for the Brillouin-zone…

A recursive extension of the hybrid tetrahedron method for Brillouin-zone integration is proposed, allowing iterative tetrahedron refinement and significantly reducing the error from the linear tetrahedron method. The Brillouin-zone…

We present two developments for the numerical integration of a function over the Brillouin zone. First, we introduce a nonuniform grid, which we refer to as the Farey grid, that generalizes regular grids. Second, we introduce…

By combining the tetrahedron method with the cluster perturbation theory (CPT), we present an accurate method to numerically calculate the density of states of interacting fermions without introducing the Lorentzian broadening parameter…

First-principles calculations of phonons are often based on the adiabatic approximation and on Brillouin-zone samplings that might not always be sufficient to capture the subtleties of Kohn anomalies. These shortcomings can be addressed…

We consider methods for optimizing the bandgap calculation of 3D materials, considering 340 sample materials. Examined are the effects of the choice of the pseudopotential to describe core electrons, the plane-wave basis set cutoff energy,…

We have developed a first-principles method to calculate the electron-phonon coupling for specific modes and q-points in the Brillouin Zone for crystalline organic semiconductors. Using the obtained coupling strengths, we propose an…

The frequency dependent phonon Boltzmann equation is transformed to an integral equation over the irreducible part of the Brillouin zone. Simultaneous diagonalization of the collision kernel of that equation and a symmetry crystal class…

We present a scheme for the improved description of the long-range interatomic force constants in a more accurate way than the procedure which is commonly used within plane-wave based density-functional perturbation-theory calculations. Our…

Thermal properties are of great interest in modern electronic devices and nanostructures. Calculating these properties is straightforward when the device is made from a pure material, but problems arise when alloys are used. Specifically,…

In an attempt to provide a clearer understanding of the impressive increase in T_c under pressure in elemental Li, linear response calculation of the phonon dispersion curves, electron-phonon matrix elements, phonon linewidths and mode…

We develop a first-principles scheme to calculate adiabatic and non-adiabatic phonon frequencies in the full Brillouin zone. The method relies on the variational properties of a force-constants functional with respect to the first-order…

Magnons, the quanta of spin waves, are magnetic excitations of matter spanning through the entire crystal's Brillouin zone and covering a wide range of frequencies ranging from sub-gigahertz to hundreds of terahertz. Magnons play a crucial…

First principles computational methods can predict the superconducting critical temperature $T_{\mathrm{c}}$ of conventional superconductors through the electron-phonon spectral function. Full convergence of this quantity requires Brillouin…

Sorting and assigning phonon branches (e.g., longitudinal acoustic) of phonon modes is important for characterizing the phonon bands of a crystal and the determination of phonon properties such as the Gr\"uneisan parameter and group…

Mesoscopic numerical simulation has become an important tool in thermal management and energy harvesting at the micro/nano scale, where the Fourier's law failed. However, it is not easy to efficiently solve the phonon Boltzmann transport…

The complete set of electroweak O(alpha) corrections to the Drell--Yan-like production of W bosons is calculated and compared to an approximation provided by the leading term of an expansion about the W-resonance pole. All relevant formulae…

We determine the anisotropic dielectric functions of rhombohedral $\alpha$-Ga$_2$O$_3$ by far-infrared and infrared generalized spectroscopic ellipsometry and derive all transverse optical and longitudinal optical phonon mode frequencies…

We consider the O(alpha^2) hadronic corrections to the energy spectrum of the decay electron in muon decay. We find that the correction can be described, within good approximation, by a linear function in the electron energy. Explicit…

We present efficient methods for Brillouin zone integration with a non-zero but possibly very small broadening factor $\eta$, focusing on cases in which downfolded Hamiltonians can be evaluated efficiently using Wannier interpolation. We…

We observe anharmonic decay of the photoexcited coherent A1g phonon in bismuth to points in the Brillouin zone where conservation of momentum and energy are satisfied for three-phonon scattering. The decay of a coherent phonon can be…