Related papers: Electronic structure of SLSiN under charge density…
The modulation of charge density and spin order in (LaMnO$_3$)$_{2n}$/(SrMnO$_3$)$_n$ ($n$=1-4) superlattices is studied via Monte Carlo simulations of the double-exchange model. G-type antiferromagnetic barriers in the SrMnO$_{3}$ regions…
Shifting the Fermi energy in solids by doping, defect formation or gating generally results in changes in the charge density distribution, which reflect the ability of the bonding pattern in solids to adjust to such external perturbations.…
We have performed systematic first principles study of the electronic structure and band topology properties of $LnPn$ compounds ($Ln$=Ce, Pr, Gd, Sm, Yb; $Pn$=Sb, Bi). Assuming the $f$-electrons are well localized in these materials, both…
The electronic structure of the transparent semiconductor In2O3 has been studied by angle resolved photoemission spectroscopy upon deposition of metallic indium and also tin on the surface of the semiconductor. By deposition of metallic…
Silicon can be heavily doped with phosphorus in a single atomic layer (a $\delta$ layer), significantly altering the electronic structure of the conduction bands within the material. Recent progress has also made it possible to further dope…
We present results of electronic band structure, Fermi surface and electron transport properties calculations in orthorhombic $n$- and $p$-type SnSe, applying Korringa-Kohn-Rostoker method and Boltzmann transport approach. The analysis…
Density functional theory has been applied to investigate the electronic structure and lattice stability of molybdenene monolayer in both its hexagonal and triclinic phases, within ultrasoft pseudopotential approach. In agreement with…
We use ab initio density functional theory to study the equilibrium geometry and electronic structure of few-layer grey arsenic. In contrast to the bulk structure that is semimetallic, few-layer grey As displays a significant band gap that…
The structure and electronic density of states in layered LnFeAsO$_{1-x}$F$_x$ (Ln=La,Sm; $x$=0.0, 0.125, 0.25) are investigated using density functional theory. For the $x$=0.0 system we predict a complex potential energy surface, formed…
In this paper, density functional theory calculations are used to explore the electronic and atomic reconstruction at interfaces between III-III/I-V oxides. In particular, at these interfaces, two dimensional electron gases (2DEGs) with…
A new superstructure of layered pristine LiNiO2 (LNO) was obtained optimizing a large supercell of the 166 space group, the one observed experimentally by XRD, and relaxing both cell parameters and internal positions. The crystal structure…
With decreasing density $n_s$ the thermopower $S$ of a low-disorder 2D electron system in silicon is found to exhibit a sharp increase by more than an order of magnitude, tending to a divergence at a finite, disorder-independent density…
At ambient temperatures, CeRuSn exhibits an extraordinary structure with a coexistence of two types of Ce ions in a metallic environment, namely trivalent Ce3+ and intermediate valent Ce(4-x)+. Charge ordering produces a doubling of the…
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 electron self-interaction problem in density functional theory affects the accurate modeling of polarons, particularly their localization and formation energy. Charged and neutral density functional formulations have been developed to…
Electronic structures of a superconductor without inversion symmetry, LaPdSi3, and its non-superconducting counterpart, LaPdGe3, have been calculated employing the full-potential local-orbital method within the density functional theory.…
The basic and the charge density wave (CDW) structures of the monoclinic $NbS_3-II$ polymorph were studied by synchrotron x-ray diffraction, ab-initio calculation, simulation of electron diffraction patterns and by atomic-resolution…
Single layer Pb on top of (111) surfaces of group IV semiconductors hosts charge density wave and superconductivity depending on the coverage and on the substrate. These systems are normally considered to be experimental realizations of…
We report on broadband dielectric spectroscopy on the one-dimensional semiconductor (NbSe4)3I. Below the structural phase transition close to 270 K we observe colossal dielectric constants with a frequency and temperature dependence very…
By using first-principles density functional theory calculations for (LaNiO3)m/(SrTiO3)n superlattices, we report a systematic way of electronic response to the interface geometry. It is found that Fermi level density of states of metallic…