Related papers: First-Principles Theory for Schottky Barrier Physi…
Schottky barrier contact has been fabricated by thermal deposition of Al on (100) Ge (impurity concentration~1010/cm3 at 80K) that shows extrinsic p-type to intrinsic n-type transition near 180K. Both p and n-type Ge exhibits ideal Schottky…
This paper reports on the modulation of Schottky barrier heights (SBH) on three different orientations of $\beta$-Ga$_2$O$_3$ by insertion of an ultra-thin SiO$_2$ dielectric interlayer at the metal-semiconductor junction, which can…
The gas of the interacted electrons is usually described within Kohn-Sham approximation by the set of Poisson and Schr\"{o}dinger equations with an effective potential for the single-particle wave functions. The solution of these equations…
First principles approaches have been successful in solving many-body Hamiltonians for real materials to an extent when correlations are weak or moderate. As the electronic correlations become stronger often embedding methods based on first…
The terminal wall velocity of a first-order phase transition bubble can be calculated from a set of fluid equations describing the scalar fields and the plasma's state. We rederive these equations from the energy-momentum tensor…
In the first of two papers, we study the initial boundary-value problem that underlies the theory of the Boltzmann equation for general non-spherical hard particles. In this work, for two congruent ellipses and for a large class of…
We present a theory of the imprinting of the electron spin coherence and population in an n-doped semiconductor which forms a junction with a ferromagnet. The reflection of non-equilibrium semiconductor electrons at the interface provides a…
The stationary one dimensional Schr\"odinger-Poisson system on a bounded interval is considered in the limit of a small Debye length (or small temperature). Electrons are supposed to be in a mixed state with the Boltzmann statistics. Using…
In this work, a scattering process of quantum particles through a potential barrier is considered. The statistical complexity and the Fisher-Shannon information are calculated for this problem. The behaviour of these entropy-information…
An aluminum nitride (AlN) Schottky barrier diode (SBD) was fabricated on a nonpolar AlN crystal grown on tungsten substrate by physical vapor transport. The Ni/Au-AlN SBD features a low ideality factor n of 3.3 and an effective Schottky…
This work introduces a sticky-charge wall model as a simple and intuitive representation of charge regulation. Implemented within the mean-field level of description, the model modifies the boundary conditions without affecting the…
The electronic and magnetic properties of Fe/GaAs(001) magnetic junctions are investigated using first-principles density-functional calculations. Abrupt and intermixed interfaces are considered, and the dependence of charge transfer,…
We study uncertainty quantification for a Boltzmann-Poisson system that models electron transport in semiconductors and the physical collision mechanisms over the charges. We use the stochastic Galerkin method in order to handle the…
We simulate the electron transport across the Au(111)-pentacene interface using non-equilibrium Green's functions and density-functional theory (NEGF-DFT), and calculate the bias-dependent electron transmission. We find that the electrical…
Here we work out in detail a non-perturbative approach to the dirty boson problem, which relies on the Hartree-Fock theory and the replica method. For a weakly interacting Bose gas within a trapped confinement and a delta-correlated…
In the first-principles bulk-layer model the superlattice structure and polarization are determined by first-principles computation of the bulk responses of the constituents to the electrical and mechanical boundary conditions in an…
We obtain explicit solutions for the density $\varphi_T$ of the first-time $T$ that a one-dimensional Brownian process $B$ reaches the twice, continuously differentiable moving boundary $f$ and such that $f''(t)\geq 0$ for all $t\in…
Heterogeneous interfaces are central to many energy-related applications in the nanoscale. From the first-principles electronic structure perspective, one of the outstanding problems is accurately and efficiently calculating how the…
We present a self-consistent field theory (SCFT) of semiflexible (wormlike) diblock copolymers, each consisting of a rigid and a flexible part. The segments of the polymers are otherwise identical, in particular with regard to their…
The cost of the exact solution of the many-electron problem is believed to be exponential in the number of degrees of freedom, necessitating approximations that are controlled and accurate but numerically tractable. In this paper, we show…