Related papers: Orientational Ordering and Binding in Alkali doped…
Understanding and controlling the energy level alignment at interfaces between lead halide perovskites and electron transport layers is crucial for optimizing charge extraction by minimizing recombination losses in high-efficiency…
Alkali-doped fullerides A3C60 (A=K, Rb, Cs) are surprising materials where conventional phonon-mediated superconductivity and unconventional Mott physics meet, leading to a remarkable phase diagram as a function of the volume per C60…
The electronic structure of Sr0.35CoO2, structurally analogous to the layered NaxCoO2, has been evaluated using the local spin density approximation (LSDA). We find that evident c-dispersions appear in both the e'g and a1g Co-derived bands,…
The simplest picture of excitons in materials with atomic-like localization of electrons is that of Frenkel excitons, where electrons and holes stay close together, which is associated with a large binding energy. Here, using the example of…
An appropriate model Hamiltonian based formalism is proposed for a random adsorbate layer with arbitrary coverage and the ensuing two-dimensional band formation by metallic adsorbates in the monolayer regime. The coherent potential…
Charge and spin density distributions are studied within a nano-ring structure endowed with Rashba and Dresselhaus spin orbit coupling (SOI). For a small number of interacting electrons, in the presence of an external magnetic field, the…
We have studied the effect of including nearest-neighbor, electron-electron interactions, in particular the off-diagonal (non density-density) terms, on the spectra of truncated tetrahedral and icosahedral ``Hubbard molecules,'' focusing on…
Because of their conveniently tunable optoelectronic properties, semiconductor nanocrystals have become established components for new devices and emergent technologies, in a broad range of applications which include agriculture, medicine,…
Three fundamentally different electronic structures for 3d electron states in LaCoO3, discussed in the current literature, have been presented. We are in favour of the localized electron atomic- like approach that yields the discrete energy…
Compound semiconductor alloys of the type ABC find widespread applications as their electronic bulk band gap varies continuously with x, and therefore a tayloring of the energy gap is possible by variation of the concentration. We model the…
Alchemical perturbation density functional theory has been shown to be an efficient and computationally inexpensive way to explore chemical compound space. We investigate approximations made, in terms of atomic basis sets and perturbation…
One approximation is made to describe a M+1 electron many-body wavefunction by a M electron many-body wavefunction and a single electron wavefunction. Under this approximation, we have derived the Coulomb energy which relates the exciton…
Recent studies exposed many remarkable properties of layered cobaltates NaxCoO2. Surprisingly, many-body effects have been found to increase at sodium-rich compositions of NaxCoO2 where one expects a simple, nearly free motion of the dilute…
In this work, we report an interesting observation of partial ionic bonding due to charge transfer in homogeneous sodium clusters. The charge transfer causes the electronic charge to accumulate on the surface, and the resulting charges on…
Bound and resonance states of the dipole-bound anion of hydrogen cyanide HCN$^-$ are studied using a non-adiabatic pseudopotential method and the Berggren expansion technique involving bound states, decaying resonant states, and…
The reduced dielectric screening in atomically thin semiconductors leads to remarkably strong electron interactions. As a result, bound electron-hole pairs (excitons) and charged excitons (trions), which have binding energies in the…
This work presents a combined experimental and theoretical investigation of the nuclear reaction $^{6}$Li + $^{12}$C at a laboratory energy of 68 MeV. The reaction products are identified via the standard $\Delta$E-E technique. Angular…
The Bloch-Horowitz (BH) equation has been successfully applied to calculating the binding energies of the deuteron and 3H/3He systems. For the three-body systems, BH was found to be perturbative for certain choices of the harmonic…
We report a complete set of $^{59}$Co NMR data taken on the $x=2/3$ phase of sodium cobaltates Na$_{x}$CoO$_{2}$, for which we have formerly established the in plane Na ordering and its three dimensional stacking from a combination of…
The binding-energy differences for $^{163}\mathrm{Ho}^{q+}$ and $^{163}\mathrm{Dy}^{q+}$ ions with ionization degrees $q = 38$, $39$, and $40$ are calculated. The calculations are performed using the large-scale relativistic…