Related papers: First-principles study of electron transport in Sc…
We calculate the electronic structure of germanium-tin (Ge$_{1-x}$Sn$_{x}$) binary alloys for $0 \leq x \leq 1$ using density functional theory (DFT). Relaxed alloys with semiconducting or semimetallic behaviour as a function of Sn…
Traditionally, the understanding of quantum transport, coherent and ballistic1, relies on the measurement of macroscopic properties such as the conductance. While powerful when coupled to statistical theories, this approach cannot provide a…
The checkerboard lattice has been proposed to host topological flat bands as a result of destructive interference among its various electronic hopping terms. However, it has proven challenging to realize experimentally due to the difficulty…
We consider a single electron traveling along a strictly one-dimensional quantum wire interacting with another electron in a quantum ring capacitively coupled to the wire. We develop an exact numerical method for treating the scattering…
A density-functional-theory based relativistic scattering formalism is used to study charge transport through thin Pt films with room temperature lattice disorder. A Fuchs-Sondheimer specularity coefficient $p \sim 0.5$ is needed to…
A decade of intense research on two-dimensional (2D) atomic crystals has revealed that their properties can differ greatly from those of the parent compound. These differences are governed by changes in the band structure due to quantum…
We have investigated the effect of twisting on electronic band structure, effective mass and carrier mobilities of three prototypes of AGNRs (N=6, 7 & 8) using Density functional theory combined with Deformation potential theory and…
Using low-resistance electrical contacts, we have measured the intrinsic high-field transport properties of metallic single-wall carbon nanotubes. Individual nanotubes appear to be able to carry currents with a density exceeding 10^9…
We investigated the transport properties under magnetic fields of up to 9 T for FeSe$_{1-x}$Te$_x$ thin films on CaF$_2$. Measurements of the temperature dependence of the electrical resistivity revealed that for $x = 0.2 - 0.4$, where…
We report on study of electrical and structural properties of InSb/GaAs(001) heteroepitaxial layers in [110] and [1-10] crystallographic directions. Strong anisotropy of electron transport parameters measured at a low magnetic field has…
Accumulation layers with very large concentrations of electrons where many subbands are filled became recently available due to ionic liquid and other new methods of gating. The low temperature mobility in such layers is limited by the…
Alloying is widely used as a means to fine-tune the properties of thermoelectric materials by reducing the lattice thermal conductivity. However, the effects of compositional variation on the lattice dynamics of alloy systems are not well…
We construct a spin-drift-diffusion model to describe spin-polarized electron transport in zincblende semiconductors in the presence of magnetic fields, electric fields, and off-diagonal strain. We present predictions of the model for…
The flow of charge and entropy in solids usually depends on collisions decaying quasiparticle momentum. Hydrodynamic corrections can emerge, however, if most collisions among quasiparticles conserve momentum and the mean-free-path…
The carrier density and temperature dependence of the Hall mobility in mono-, bi- and tri-layer graphene has been systematically studied. We found that as the carrier density increases, the mobility decreases for mono-layer graphene, while…
We present a fast and stable numerical technique to obtain the self-energy terms of electrodes for first-principles electron-transport calculations. Although first-principles calculations based on the real-space finite-difference method are…
We report first principles LDA calculations of the electronic structure and thermoelectric properties of $\beta $-Zn$_{4}$Sb$_{3}$. The material is found to be a low carrier density metal with a complex Fermi surface topology and…
The stability of high-pressure phases of P has been studied using density functional theory and the local density approximation. Using a linear response technique, we have calculated the phonon spectrum and electron-phonon interaction for…
We present a novel theory of charge-carrier mobilities in organic molecular crystals of high purity. Our approach is based on Holstein's original concept of small-polaron bands but generalized with respect to the inclusion of nonlocal…
We present a first-principles approach to compute the transport properties of 2D materials in an accurate and automated framework. We use density-functional perturbation theory in the appropriate bidimensional setup with open-boundary…