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The electronic and magnetic properties of ferromagnetic doped manganites are investigated by means of model tight-binding and \textit{ab initio} self-interaction corrected local spin density approximation calculations. It is found that the…
Implicit shape representation, such as SDFs, is a popular approach to recover the surface of a 3D shape as the level sets of a scalar field. Several methods approximate SDFs using machine learning strategies that exploit the knowledge that…
Recently, superconductivity was discovered in the infinite layer of hole-doped nickelates NdNiO$_{2}$. Contrary to this, superconductivity in LaNiO$_{2}$ is still under debate. This indicates the crucial role played by the $f$ electrons on…
Franz-Keldysh effect is expressed in the smearing of the absorption edge in semiconductors under high electric fields. While Franz and Keldysh considered a limited case of externally applied uniform electric field, the same effect may be…
Electronic and atomic structures of the clean, and As and Te covered Si(211) surface are studied using pseudopotential density functional method. The clean surface is found to have (2 X 1) and rebonded (1 X 1) reconstructions as stable…
A high-throughput benchmarking technique for testing the performance of different exchange-correlation functionals and pseudopotentials is proposed and applied to bulk SnS. It is shown that, contrary to the popular view that the local…
The c(2$\times$2) reconstruction of (001) PbTiO$_3$ surfaces is studied by means of first principles calculations for paraelectric (non-polar) and ferroelectric ([001] polarized) films. Analysis of the atomic displacements in the…
We investigate the role played by the electron spin and the spin-orbit interaction on the exceptional electronphonon coupling at the Tl/Si(111) surface. Our first-principles calculations demonstrate that the particular spin pattern of this…
Recently, a logarithmic decrease of conductivity has been observed in topological insulators at low temperatures, implying a tendency of localization of surface electrons. Here, we report quantum transport experiments on the topological…
We discuss surface roughness effects on the conduction of electrons in metals using both the quantal Kubo-Greenwood formalism and the semi-classical Fuchs-Sondheimer method. The main purpose here is to compare these methods and clarify a…
Energy level alignment at solid-solvent interfaces is an important step in determining the properties of electrochemical systems. The positions of conduction and valence band edges of a semiconductor are affected by its environment. In this…
The interplay between structural phase and electronic correlations has been an intriguing topic of research. An prominent example is the pressure-induced uncollapsed to collapsed tetragonal phase transition observed in CaFe$_2$As$_2$, which…
Electronic surface states in one-dimensional two-band TBA model are studied by use of the Green function method. The local density of states (LDOS) at successive atoms in a semi-infinite chain, even in the case of atoms distant from the…
We report a series of calculations testing the predictions of the Tran-Blaha functional for the electronic structure and magnetic properties of condensed systems. We find a general improvement in the properties of semiconducting and…
The layered iron superconductors are discussed using electronic structure calculations. The four families of compounds discovered so far, including Fe(Se,Te) have closely related electronic structures. The Fermi surface consists of…
A strong electron-phonon interaction in a metal increases the electron density of states in the vicinity of the Fermi energy dramatically. This phenomenon is called electron-phonon mass enhancement. In this paper the question is…
Phosphorene and its components are highly reactive to oxygen when exposed to ambient conditions due to the presence of lone pairs of electrons on phosphorus atoms. Functionalization serves as a solution to prevent the chemical degradation…
Using density functional plus dynamical mean-field theory method (DFT+DMFT) with full self-consistency over the charge density, we study the effect of electronic correlations on the electronic structure, magnetic properties,…
Theoretical calculations of core electron binding energies are important for aiding the interpretation of experimental core level photoelectron spectra. In previous work, the $\Delta$-Self-Consistent-Field ($\Delta$-SCF) method based on…
Convolutional autoencoders have emerged as popular methods for unsupervised defect segmentation on image data. Most commonly, this task is performed by thresholding a pixel-wise reconstruction error based on an $\ell^p$ distance. This…