Related papers: Electronic structure of CdTe nanocrystals: A tight…
Quantum embedding theories are promising approaches to investigate strongly-correlated electronic states of active regions of large-scale molecular or condensed systems. Notable examples are spin defects in semiconductors and insulators. We…
The band gaps and spectral shifts of CdS, CdSe, CdTe, AlP, GaP, GaAs, and InP semiconductor clusters are calculated from band structure calculations using accurate local and non-local empirical pseudopotentials. The effect of spin-orbit…
In order to study heterostructures composed both of materials with strongly different parameters and of materials with narrow band gaps, we have developed an approach, which combines the spherical 8-band effective-mass Hamiltonian and the…
Analytical solutions describing quantum swap and Hadamard gate are given with the use of tight-binding approximation. Decoherence effects are described analytically for two interacting electrons confined by local potentials with use of…
Two-dimensional electron gases(2DEGs)based on KTaO3 are emerging as a promising platform for spin-orbitronics due to their high Rashba spin-orbit coupling (SOC) and gate-voltage tunability. The recent discovery of a superconducting state in…
An application of the tight binding approximation is presented for the description of electronic structure and interatomic force in magnetic iron, both pure and containing hydrogen impurities. We assess the simple canonical d-band…
We investigate theoretically the electron states in HgTe quantum dots (QDs) with inverted band structures. In sharp contrast to conventional semiconductor quantum dots, the quantum states in the gap of HgTe quantum dot with an inverted band…
Electronic structure of strongly correlated transition metal oxides (TMOs) is a complex phenomenon due to competing interaction among the charge, spin, orbital and lattice degrees of freedom. Often individual compounds are examined to…
The electronic structure of the rational approximants 1/1 Cd6Yb and 1/1 Cd6Ca to the stable icosahedral CdYb and CdCa quasicrystals is studied by the full-potential linear augmented plane wave method. A comparison is made between several…
An interacting lattice model describing the subspace spanned by a set of strongly-correlated bands is rigorously coupled to density functional theory to enable ab initio calculations of geometric and topological material properties. The…
This study investigates the electronic states and physical quantities of an organic charge-transfer complex HMTSF-TCNQ, which undergoes a charge-density-wave (CDW) phase transition at temperature $T_c\simeq 30$ K. A first-principles…
We investigate a hybrid quantum system consisting of spatially separated resonant exchange qubits, defined in three-electron semiconductor triple quantum dots, that are coupled via a superconducting transmission line resonator. Drawing on…
While non-nitride III-V semiconductors typically have a zincblende structure, they may also form wurtzite crystals under pressure or when grown as nanowhiskers. This makes electronic structure calculation difficult since the band structures…
A whole series of complementary studies have been performed on the same, single nanowire containing a quantum dot: cathodoluminescence spectroscopy and imaging, micro-photoluminescence spectroscopy under magnetic field and as a function of…
Mechanical properties, atomic and energy band structures of bare and hydrogen passivated Si$_{n}$Ge$_{n}$ nanowire superlattices have been investigated by using first-principles pseudopotential plane wave method. Undoped, tetrahedral Si and…
The stability and electronic structure of a single monatomic Al wire has been studied using the ab initio pseudopotential method. The Al wire undergoes two structural rearrangements under compression, i.e., zigzag configurations at angles…
We report calculations of the electronic structure of CaB$_6$ using the weighted density approximation (WDA) to density functional theory. We find a semiconducting band structure with a sizable gap, in contrast to local density…
The electronic properties of carbon nanotubes in a uniform transverse field are investigated within a single orbital tight-binding model. For doped nanotubes, the dielectric function is found to depend not only on symmetry of the tube, but…
The structural, electronic and optical properties of Si nanocrystals of different size and shape, passivated with hydrogens, OH groups, or embedded in a SiO2 matrix are studied. The comparison between the embedded and free, suspended…
We present results of electronic structure calculations for aluminium contacts of atomic size, based on density functional theory and the local density approximation. Addressing the atomic orbitals at the neck of the nanocontact, we find…