Related papers: Quantum Size Effects in Pb/Si(111) Thin Films from…
Density functional theory(DFT) and Hartree-Fock(HF) calculations are reported for the family of transition metal fluorides $\mbox{ScF}_3$, $\mbox{TiF}_4$, $\mbox{VF}_5$, and $\mbox{CrF}_6$. Both HF and the local-density-aproximation (LDA)…
Exploiting inversion symmetry breaking (ISB) in systems with strong spin-orbit coupling promises control of spin through electric fields - crucial to achieve miniaturization in spintronic devices. Delivering on this promise requires a…
We present an atomistic investigation of the influence of strain on the electronic properties of quantum dots (QD's) within the empirical $s p^{3} s^{*}$ tight-binding (ETB) model with interactions up to 2nd nearest neighbors and spin-orbit…
PbSe and related IV-VI rocksalt-structure semiconductors have important electronic properties that may be controlled by epitaxial strain and interfaces, thus harnessed in an emerging class of IV-VI/III-V heterostructures. The synthesis of…
We present a tight-binding (TB) model and $\mathbf{k\cdot p}$ theory for electrons in monolayer and few-layer InSe. The model is constructed from a basis of all $s$ and $p$ valence orbitals on both indium and selenium atoms, with…
Explicit dependencies of the local density of states and the magnetization local density of states have been obtained around magnetic point defects in a two-dimensional electron gas with Rashba spin-orbit interaction . The expressions are…
We study the optical properties of hydrogen passivated silicon, germanium and mixed Ge/Si core/shell quantum dots (QDs) using high accuracy Density Functional Theory (DFT) and time-dependent DFT (TDFT). We employ the hybrid DFT functional…
The electrical field gradient (EFG), measured e.g. in perturbed angular correlation (PAC) experiments, gives particularly useful information about the interaction of probe atoms like 111In / 111Cd with other defects. The interpretation of…
An electronic effect on a macroscopic domain structure is found in a strongly correlated half-doped manganite film Nd$_{0.5}$Sr$_{0.5}$MnO3 grown on a (011) surface of SrTiO3. The sample has a high-temperature (HT) phase free from…
Kohn-Sham spin-density functional theory provides an efficient and accurate model to study electron-electron interaction effects in quantum dots, but its application to large systems is a challenge. An efficient algorithm for the…
Circuit quantum electrodynamics is one of the most promising platforms for efficient quantum simulation and computation. In recent groundbreaking experiments, the immense flexibility of superconducting microwave resonators was utilized to…
Successful modern generalized gradient approximations (GGA's) are biased toward atomic energies. Restoration of the first-principles gradient expansion for exchange over a wide range of density gradients eliminates this bias. We introduce…
Effects of scale coupling between mesoscopic slowly-varying envelopes of liquid-solid profile and the underlying microscopic crystalline structure are studied in the phase-field-crystal (PFC) model. Such scale coupling leads to nonadiabatic…
We have studied Pb thin films as a function of the thickness up to 60 monolayers (MLs) using ab initio first principles and model calculations. Magic heights corresponding to a modulated oscillatory pattern of the energy of Pb(111) films…
Structural moir\'e superstructures arising from two competing lattices may lead to unexpected electronic behavior, such as superconductivity or Mottness. Most investigated moir\'e heterostructures are based on van der Waals (vdW) materials,…
Thanks to the strong spin-orbit interaction (SOI), HgTe-based quantum wells (QWs) exhibit very rich spin-related properties. But the full descriptions of them are beyond the simple parabolic band models and conventional Rashba and…
The optical response functions and band structures of LiCoO$_2$ are studied at different levels of approximation, from density functional theory (DFT) in the generalized gradient approximation (GGA) to quasiparticle self-consistent QS$GW$…
Motivated by excellent comparisons of spin wave theory (SWT) with Quantum Monte Carlo (QMC) calculations of non-interacting hardore bosons (Bernardet et al.) and superlattices (Hen et al.), we develop an SWT for interacting hardcore bosons…
The films of FeSe on substrates have attracted attention because of their unusually high-temperature (Tc) superconducting properties whose origins continue to be debated. To disentangle the competing effects of the substrate and interlayer…
The atomic and electronic structure of a set of proposed thin (1.6 nm in diameter) silicon/silica quantum nanodots and nanowires with narrow interface, as well as parent metastable silicon structures (1.2 nm in diameter), was studied in…