Related papers: Multiband effective bond-orbital model for nitride…
We compute the electronic band structure and optical properties of boron arsenide using the relativistic quasiparticle self-consistent $GW$ approach, including electron-hole interactions through solution of the Bethe-Salpeter equation. We…
We present here an atomistic theory of the electronic and optical properties of hexagonal InAsP quantum dots in InP nanowires in the wurtzite phase. These self-assembled quantum dots are unique in that their heights, shapes, and diameters…
Electronic band structure and optical properties of zinc monochalcogenides with zinc-blende- and wurtzite-type structures were studied using the ab initio density functional method within the LDA, GGA, and LDA+U approaches. Calculations of…
A detailed tight-binding analysis of the electron band structure of the CuO_2 plane of layered cuprates is performed within a sigma-band Hamiltonian including four orbitals - Cu3d_x^2-y^2, Cu4s, O2p_x, and O2p_y. Both the experimental and…
The wurtzite (wz) structure of CdS is analyzed using density functional theory within the generalized gradient approximation (GGA) and Hubbard correction (GGA+U). The total energy convergence evaluation is carried out concerning energy…
By combining band gap engineering with the self-organized growth of quantum dots, we present a scheme of adjusting the mid-infrared absorption properties to desired energy transitions in quantum dot based photodetectors. Embedding the self…
The electronic structure of heterointerfaces play a pivotal role in their device functionality. Recently, highly crystalline ultrathin films of superconducting NbN have been integrated by molecular beam epitaxy with the semiconducting GaN.…
We analyze microscopically the valence and impurity band models of ferromagnetic (Ga,Mn)As. We find that the tight-binding Anderson approach with conventional parameterization and the full potential LDA+U calculations give a very similar…
Using group theory and Kane-like $\mathbf{k\cdot p}$ model together with the L\"owdining partition method, we derive the expressions of spin-orbit coupling of electrons and holes, including the linear-$k$ Rashba term due to the intrinsic…
Raman measurements are performed on defect-free wurzite GaP nanowires. Resonance Raman measurements are carried out over the excitation energy range between 2.19 and 2.71 eV. Resonances at 2.38 eV and 2.67 eV of the E1(LO) mode and at 2.67…
We investigate the electronic and optical properties of lateral heterostructures made of alternated armchair ribbons of graphene and hexagonal boron nitride. It is known that the gapwidth of these heterostructures can be classified into…
We study the properties of flat-bands that appear in a heterostructure composed of strands of different widths of graphene armchair nanoribbons. One of the flat-bands is reminiscent of the one that appears in pristine armchair nanoribbons…
We investigate the electronic structure of the ternary iron selenide K$_{y}$% Fe$_{1.6}$Se$_{2}$ by considering the spatial symmetry of the $\sqrt{5}% \times \sqrt{5}$ vacancy ordered structure. Based on three orbitals of $% t_{2g}$, which…
The dinitrides CN2, SiN2, and GeN2 in assumed pyrite-type structures are studied by means of density functional theory using both ultrasoft pseudopotentials and the augmented spherical wave (ASW) method. The former two materials constitute…
The direct bandgap found in hexagonal germanium and some of its alloys with silicon allows for an optically active material within the group-IV semiconductor family with various potential technological applications. However, there remain…
We report a detailed theoretical study of the structural, vibrational, and optical properties of solid nitromethane using first principles density functional calculations. The ground state properties were calculated using a plane wave…
We investigate the effect of basal-plane stacking faults on the structural, electronic, and polarization properties of wurtzite GaN and ZnO. This theoretical study is performed within density-functional theory (DFT) using periodic hexagonal…
We investigate core/shell GaAs/(Pb,Sn)Te nanowire nanoheterostructures with wurtzite (wz) GaAs cores and (Pb,Sn)Te topological crystalline insulator shells. The nanostructures have been grown by molecular beam epitaxy using two distinct MBE…
There has been much recent interest and progress on topological structures of the non-Hermitian Bloch bands. Here, we study the topological structures of non-Bloch bands of non-Hermitian multiband quantum systems under open boundary…
We theoretically study ambient pressure superconductivity in thin films of La$_3$Ni$_2$O$_7$. We construct model Hamiltonians adopting the crystal structure theoretically determined by fixing the in-plane lattice constant to those…