Related papers: Realistic multiband k.p approach from ab initio an…

Multi-component electronic systems can appear in solid state systems with active orbital band structures. They exhibit richer structures of topological superconductivity beyond the conventional scenarios of spin singlet and triplet pairings…

We derive an effective low-energy Hamiltonian for potassium loaded zeolite A, a unique ferromagnet from non-magnetic elements. We perform ab initio density functional calculations and construct maximally localized Wannier functions for…

The $K^\pi=0^+_1$, $K^\pi=2^-$, and $K^\pi=0^-_1$ bands of $^{20}$Ne are investigated with microscopic structure and reaction calculations via proton and $\alpha$ inelastic scattering off $^{20}$Ne. Structures of $^{20}$Ne are calculated…

With the advent of near-term quantum computers, the simulation of properties of solids using quantum algorithms becomes possible. By an adequate description of the system's Hamiltonian, variational methods enable to fetch the band structure…

In the effective-mass approximation, the step-like crystal potential of a wurtzite semiconductor heterostucture should be supplemented by Dirac delta-function heterointerface terms. They stem from the difference in the Bloch functions of…

We study a twisted Hubbard tube modeling the [CrAs] structure of quasi-one-dimensional superconductors A2Cr3As3 (A = K, Rb, Cs). The molecular-orbital bands emerging from the quasi-degenerate atomic orbitals are exactly solved. An effective…

We propose a simple way of evaluating the bulk spin generation of an arbitrary crystal with a known band structure in the strong spin-orbit coupling limit. We show that, in the presence of an electric field, there exists an intrinsic torque…

We introduce and solve a two-band model of spinless fermions with $p_x$-wave pairing on a square lattice. The model reduces to the well-known extended Harper-Hofstadter model with half-flux quanta per plaquette and weakly coupled Kitaev…

Spin-filtered time-of-flight photoelectron momentum microscopy reveals a systematic variation of the band structure within a series of highly spin-polarized ferromagnetic Heusler compounds with increasing number of valence electrons…

We propose new topological insulators in hexagonal wurtzite-type binary compounds based on the first principles calculations. It is found that two compounds AgI and AuI are three-dimensional topological insulators with a naturally opened…

Using a band-structure method that includes the correction to the band gap error in the local density approximation (LDA), we study the chemical trends of the band gap variation in III-V semiconductors and predict that the band gap for InN…

The $\mathbf{k}\cdot\mathbf{p}$ method, combined with group theory, is an efficient approach to obtain the low energy effective Hamiltonians of crystalline materials. Although the Hamiltonian coefficients are written as matrix elements of…

We report on a atomistic theory of electronic structure and optical properties of a single InAs quantum dot grown on InP patterned substrate. The spatial positioning of individual dots using InP nano-templates results in a quantum dot…

We report the effect of the insertion of an InP/In$_{0.53}$Ga$_{47}$As Interface on Rashba spin-orbit interaction in In$_{0.52}$Al$_{0.48}$As/In$_{0.53}$Ga$_{0.47}$As quantum wells. A small spin split-off energy in InP produces a very…

Spin defects in wide-band gap semiconductors are promising systems for the realization of quantum bits, or qubits, in solid-state environments. To date, defect qubits have only been realized in materials with strong covalent bonds. Here, we…

Developing realistic and precise models of the electronic properties of organic molecular crystals is crucial for understanding the full range of strongly correlated phases that they exhibit. By using \textit{ab initio} model construction…

In order to investigate electronic properties of recently discovered heavy fermion superconductors CeTIn$_5$ (T=Ir and Co), we employ the relativistic linear augmented-plane-wave (RLAPW) method to clarify the energy band structures and…

A major challenge in developing topological superconductors for implementing topological quantum computing is their characterization and control. It has been proposed that a p-wave gapped topological superconductor can be fabricated with…

The five-band Hubbard model for a $d$ band with one electron per site is a model which has very interesting properties when the relevant ions are located at sites with high (e. g. cubic) symmetry. In that case, if the crystal field…

We present $\mathbf{k}\cdotp\mathbf{p}$ Hamiltonians parametrised by {\it ab initio} density functional theory calculations to describe the dispersion of the valence and conduction bands at their extrema (the $K$, $Q$, $\Gamma$, and $M$…