Related papers: First-principles scattering matrices for spin-tran…
An efficient first principles method was developed to calculate spin transfer torques in layered system with noncollinear magnetization. The complete scattering wave function is determined by matching the wave function in the scattering…
The electronic transport behaviour of materials determines their suitability for technological applications. We develop an efficient method for calculating carrier scattering rates of solid-state semiconductors and insulators from first…
Interfacial spin-flip scattering plays an important role in magnetoelectronic devices. Spin loss at metallic interfaces is usually quantified by matching the magnetoresistance data for multilayers to the Valet-Fert model, while treating…
A novel efficient method to calculate the scattering matrix (SM) of arbitrary tight-binding Hamiltonians is proposed, including cases with multiterminal structures. In particular, the SM of two kind of fundamental structures are given,…
Accurate determination of carrier transport properties in two-dimensional (2D) materials is critical for designing high-performance nano-electronic devices and quantum information platforms. While first-principles calculations effectively…
Based on the technique of quasiclassical Green's functions, we construct a theoretical framework for describing heterostructures consisting of superconductors and/or spin-polarized materials. The necessary boundary conditions at the…
We consider a cable described by a discrete, space-homogeneous, quasi one-dimensional Schr\"odinger operator $H_0$. We study the scattering by a finite disordered piece (the scatterer) inserted inside this cable. For energies $E$ where…
An algorithm for first-principles electronic structure calculations having a computational cost which scales linearly with the system size is presented. Our method exploits the real-space localization of the density matrix, and in this…
First-principles prediction of thermal conductivity and radiative properties is crucial. However, computing phonon scattering, especially for four-phonon scattering, could be prohibitively expensive, and the thermal conductivity even for…
The scattering theory of transport has to be applied with care in a diffuse environment. Here we discuss how the scattering matrices of heterointerfaces can be used to compute interface resistances of dirty magnetic multilayers. First…
We present a simple model of the interface between a local homogeneous medium and a potentially nonlocal metamaterial/photonic crystal. This model allows us to calculate the scattering matrix elements of the interface for a plane wave of…
We introduce a computational framework for first-principles density matrix transport within the Wigner function formalism to predict transport of quantum-mechanical degrees of freedom such as spin over long time and length scales. This…
The main objective of this Report is to formulate the general theoretical framework of electromagnetic scattering by discrete random media rooted in the Maxwell-Lorentz electromagnetics and discuss its immediate analytical and numerical…
Scattering of carriers with ionized impurities governs charge transport in doped semiconductors. However, electron interactions with ionized impurities cannot be fully described with quantitative first-principles calculations, so their…
First-principles scattering calculations are used to investigate spin transport through interfaces between diffusive nonmagnetic metals where the symmetry lowering leads to an enhancement of the effect of spin-orbit coupling (SOC) and to a…
The scattering matrix, which quantifies the optical reflection and transmission of a photonic structure, is pivotal for understanding the performance of the structure. In many photonic design tasks, it is also desired to know how the…
We formulate a generalized scattering field theory a la Buttiker describing particles transport in magnetic/superconducting heterostructures. The proposed formalism, characterized by a four- component spinorial wavefunction of the…
By decoupling the geometric from the dynamical contributions in the scattering processes, we develop a method to compute the scattering matrix of electrons in a one-dimensional coherent conductor connected to two electrodes. In particular,…
We obtain explicit expressions for the correlation functions of transmission and reflection coefficients of coherent electronic waves propagating through a disordered quasi-one-dimensional medium with purely elastic diffusive scattering in…
We present a numerically efficient and accurate Multiple Scattering formalism, which is a generalization of the Multiple Scattering method with a truncated basis set [X. -G. Zhang and W. H. Butler, Phys. Rev. B 46,7433 (1992)]. Compared to…