Related papers: Electronic and Geometrical Structure of Potassium …
We studied the electronic structure of the heavy fermion compound Yb(Ru$_{1-x}$Rh$_{x}$)$_2$Ge$_2$ with $x=0$ and nominally $x=0.125$ using ARPES and LDA calculations. We find a valence band structure of Yb corresponding to a non-integer…
The electronic structure of Y$_{4}$Co$_{3}$ has been studied based on the density functional theory within the local-density approximation. The calculation indicates that Y$_{4}$Co$_{3}$ is very close to ferromagnetic instability. The Fermi…
The effect of pressure on the hexagonal close-packed structure of titanium is investigated. The lattice parameters of the equilibrium structure were determined in terms of the Gibbs free energy using the Epitaxial Bain Path method. When…
Using angle-resolved photoemission spectroscopy (ARPES), we studied the evolution of the electronic structure of Fe1-xCuxSe from x = 0 to 0.10. We found that the Cu dopant introduces extra electron carriers. The hole bands near the gamma…
The surface molecular doping of organic semiconductors can play an important role in the development of organic electronic or optoelectronic devices. Single-crystal rubrene remains a leading molecular candidate for applications in…
A single atomic layer of black phosphorus, phosphorene, was experimentally realized in 2014. It has a puckered honeycomb lattice structure and a semiconducting electronic structure. In the first part of this paper, we use a simple LCAO…
The electronic structure of low-density n-type SrTiO3 delta-doped heterostructures is investigated by angular dependent Shubnikov-de Haas oscillations. In addition to a controllable crossover from a three- to two-dimensional Fermi surface,…
Density-functional theory is used to study the electronic structure of quantum dots in a magnetic field. New series of magic numbers are found for the total angular momentum of electrons. The empirical formula for the plateau width is…
We study the electronic structure of iron-based superconductors FeSe$_{1-x}$Te$_x$ within the density functional theory. We pay particular attention to the pressure effects on the Fermi surface (FS) topology, which seem to be correlated…
We systematically calculate the structure, formation enthalpy, formation free energy, elastic constants and electronic structure of Ti$_{0.98}$X$_{0.02}$ system by density functional theory (DFT) simulations to explore the effect of…
Extending chip performance beyond current limits of miniaturisation requires new materials and functionalities that integrate well with the silicon platform. Germanium fits these requirements and has been proposed as a high-mobility channel…
Acceptor and donor doping is a standard for tailoring semiconductors. More recently, doping was adapted to optimize the behavior at ferroelectric domain walls. In contrast to more than a century of research on semiconductors, the impact of…
Electric field-induced modulation of the optical properties is crucial for amplitude and phase modulators used in photonic devices. Here, we present a comprehensive study of the band geometry-induced electro-optic effect, specifically…
Fe$_{3}$Ga$_{4}$ displays a complex magnetic phase diagram that is sensitive and tunable with both electronic and crystallographic structure changes. In order to explore this tunability, vanadium-doped (Fe$_{1-x}$V$_{x}$)$_{3}$Ga$_{4}$ has…
Graphene nanomeshes (GNMs), formed by creating a superlattice of pores in graphene, possess rich physical and chemical properties. Many of these properties are determined by the pore geometry. In this work, we use first principles…
Two common difficulties in the design of topological quantum materials are that the desired features lie too far from the Fermi level and are spread over a too-large energy range. Doping-induced states at the Fermi level provide a solution,…
Density functional theory calculations are performed on phosphorene quantum dots having different shapes and edge terminations to investigate their structure stability, electronic properties, and gas sensing ability. All the selected…
Epitaxial graphene on SiC(0001) suffers from strong intrinsic n-type doping. We demonstrate that the excess negative charge can be fully compensated by non-covalently functionalizing graphene with the strong electron acceptor…
Conjugated polymers can be reversibly doped by electrochemical means. This doping introduces new sub-bandgap optical absorption bands in the polymer while decreasing the bandgap absorption. To study this behavior, we have prepared an…
We have investigated the evolution of the temperature-dependent conductivity of electron-doped pentacene (PEN) thin films, in which the electron density is controlled by means of potassium (K) intercalation. We find that the conductivity is…