Related papers: Effect of Exchange-Correlation Functionals on Scho…
Deepening the understanding of interface-type Resistive Switching (RS) in metal/oxide heterojunctions is a key step for the development of high-performance memristors and Schottky rectifiers. In this study, we address the role of…
The synthesis of super-heavy nuclei (SHN) through fusion reactions is a critical area of nuclear physics, offering insights into nuclear stability and the limits of the periodic table. However, theoretical predictions of evaporation residue…
We propose an experimental methodology for probing the energy barrier inhomogeneity at the metal/semiconductor interface without the need for time-consuming microscopic survey. It is based on the known statistical nature of the interfacial…
We study the possibility of spin injection from Fe into Si(001), using the Schottky barrier at the Fe/Si contact as tunneling barrier. Our calculations are based on density-functional theory for the description of the electronic structure…
The InSb/CdTe heterojunction structure, characterized by low effective mass and high electron mobility, exhibits interfacial energy band bending, leading to the Rashba spin-orbit coupling effect and nonreciprocal transport, which makes its…
This work presents the design of beta-Ga2O3 schottky barrier diode using high-k dielectric superjunction to significantly enhance the breakdown voltage vs on-resistance trade-off beyond its already high unipolar figure of merit. The device…
We apply the frozen density embedding method, using a full relaxation of embedded densities through a freeze-and-thaw procedure, to study the electronic structure of several benchmark ground-state charge-transfer complexes, in order to…
Dramatically different from the Hermitian systems, the conventional Bulk-Boundary Correspondence (BBC) is broken in the non-Hermitian systems. In this article, we use edge entanglement entropy to characterize the topological properties of…
The non-Hermitian skin effect (NHSE) undermines the conventional bulk-boundary correspondence (BBC) since it results in a distinct bulk spectrum in open-boundary systems compared to the periodic counterpart. Using the non-Hermitian (NH)…
We show that the middle-range exchange-correlation hybrid of Henderson, Izmaylov, Scuseria and Savin (HISS) performs extremely well for elemental and binary semiconductors with narrow or visible spectrum band gaps, as well as some wider gap…
Systematic calculations of the Coulomb barrier parameters for collisions of spherical nuclei are performed within the framework of the double folding approach. The value of the parameter $B_Z=Z_PZ_T/(A^{1/3}_P+(A^{1/3}_P)$ (which estimates…
The electronic transport and spincaloric properties of epitaxial magnetic tunnel junctions with half-metallic Co$_2$MnSi Heusler electrodes, MgO tunneling barriers, and different interface terminations are investigated by using…
We examine, by means of ab initio pseudopotential calculations, La_2/3Sr_1/3MnO_3/SrTiO_3 (LSMO/STO) heterojunctions in which one unit layer of La_(1-x)Sr_xMnO_3 (with 0<x<1) is inserted at the interface. The optimal interlayer doping x for…
We report an investigation of the structural and electronic properties of hybrid superconductor/ferromagnet (S/F) bilayers of composition Nb/Cu$_{60}$Ni$_{40}$ prepared by magnetron sputtering. X-ray and neutron reflectometry show that both…
Metal-semiconductor interfaces, known as Schottky junctions, have long been hindered by defects and impurities. Such imperfections dominate the electrical characteristics of the junction by pinning the metal Fermi energy. We report…
By means of full-potential all-electron density-functional theory and many-body perturbation theory, we compute the band alignment at a prototypical hybrid inorganic/organic interface. The electronic properties of a model system built of…
We estimate the prediction sensitivity with respect to Hartree-Fock exchange in approximate density functionals for representative Fe(II) and Fe(III) octahedral complexes. Based on the observation that the range of parameters spanned by the…
The Finite Difference (FD) and the Spectral Boundary Integral (SBI) methods have been used extensively to model spontaneously propagating shear cracks in a variety of engineering and geophysical applications. In this paper, we propose a new…
Metal-semiconductor contacts are a pillar of modern semiconductor technology. Historically, their microscopic understanding has been hampered by the inability of traditional analytical and numerical methods to fully capture the complex…
We demonstrate electrical injection and detection of spin-polarized electrons in silicon (Si) using epitaxially grown Fe_3Si/Si Schottky-tunnel-barrier contacts. By an insertion of a delta-doped n^+-Si layer (~ 10^19 cm^-3) near the…