Related papers: Realistic multiband k.p approach from ab initio an…
We have used an eight band model to investigate the electronic structures and to calculate the optical matrix elements of InAs-GaSb broken gap semiconductor heterostructures. The unusual hybridization of the conduction band states in InAs…
The electronic structure of the molecular compound (TTM-TTP)I_3, which exhibits a peculiar intra-molecular charge ordering, has been studied using multi-configuration ab initio calculations. First we derive an effective Hubbard-type model…
We propose a new, alternative method for ab-initio calculations of the electronic structure of solids, which has been specifically adapted to treat many-body effects in a more rigorous way than many existing ab-initio methods. We start from…
Machine-learned multi-orbital tight-binding (MMTB) Hamiltonian models have been developed to describe the electronic characteristics of intermetallic compounds $\rm Mg_2Si, Mg_2Ge, Mg_2Sn$, and $\rm Mg_2Pb$ subject to strain. The MMTB…
The emergence of a collective behavior in a many-body system is responsible of the quantum criticality separating different phases of matter. Interacting spin systems in a magnetic field offer a tantalizing opportunity to test different…
The electronic structure of surfaces and interfaces plays a key role in the properties of quantum devices. Here, we study the electronic structure of realistic Al/InAs/Al heterojunctions using a combination of density functional theory…
We investigate the fine structure of the edge states energy spectrum for zigzag and armchair ribbons of graphene in a strong magnetic field. At low energy, the spectra can be described by an effective Schrodinger Hamiltonian with a double…
Signatures of nodal line/point superconductivity have been observed in half-Heusler compounds, such as LnPtBi (Ln = Y, Lu). Topologically non-trivial band structures, as well as topological surface states, has also been confirmed by…
Recent advances in growth techniques have allowed the fabrication of semiconductor nanostructures with mixed wurtzite/zinc-blende crystal phases. Although the optical characterization of these polytypic structures is well eported in the…
We present an $sp^3$ tight-binding model for the calculation of the electronic and optical properties of wurtzite semiconductor quantum dots (QDs). The tight-binding model takes into account strain, piezoelectricity, spin-orbit coupling and…
A new method for calculation of band structure has been proposed based on the Green's function theory and local sampling. Potential energy in the Hamiltonian of Schrodinger's equation is approximated with a series of sampled Dirac delta…
We report a detailed ab initio study of two superlattice heterostructures, one component of which is a unit cell of CuPt ordered InSb_(0.5)As_(0.5). This alloy part of the heterostructures is a topological semimetal. The other component of…
The alchemical mixing approximation which is the ab initio pseudopotential specific implementation of the virtual crystal approximation (VCA), offered in the ABINIT package, has been employed to study the wurtzite (WZ) and zinc blende (ZB)…
Despite the large number of theoretical III-V semiconductor studies reported every year, our atomistic understanding is still limited. The limitations of the theoretical approaches to yield accurate structural and electronic properties on…
In this work, we present and evaluate a (111)-rotated eight-band $\mathbf{k}\cdot\mathbf{p}$ Hamiltonian for the zinc-blende crystal lattice to investigate the electronic properties of site-controlled InGaAs/GaAs quantum dots grown along…
We report calculated, electronic and related properties of wurtzite and zinc blende gallium nitrides (w-GaN, zb-GaN). We employed a local density approximation (LDA) potential and the linear combination of atomic orbital (LCAO) formalism.…
The effective spin Hamiltonian is constructed in the framework of the almost half-filled Hubbard model on the Cayley tree by means of functional integral technique with the use of static approximation. The system in the ground state appears…
The study of Majorana fermions is of great importance for the implementation of a quantum computer. These modes are topologically protected and very stable. It is now well known that a p-wave superconducting wire can sustain, in its…
We study superconductivity in two-band models where one of the bands does or does not intersect the Fermi level depending on the parameter values. Applying a many-variable variational Monte-Carlo method for a Hubbard model on two-leg ladder…
A new mechanism (DeltaC1-DeltaC3 coupling) is accounted for the spin splitting of wurtzite GaN, which is originated from the intrinsic wurtzite effects (band folding and structure inversion asymmetry). The band-folding effect generates two…