Related papers: Length-gauge optical matrix elements in WIEN2k
Graphene-based hyperbolic metamaterials have been predicted to transport evanescent fields with extraordinarily large vacuum wave-vectors. It is particularly at much higher wave vector values that the commonly employed descriptional models…
A high-throughput benchmarking technique for testing the performance of different exchange-correlation functionals and pseudopotentials is proposed and applied to bulk SnS. It is shown that, contrary to the popular view that the local…
By using a dual vortex method, we study phases such as superfluid, solids, supersolids and quantum phase transitions in a unified scheme in extended boson Hubbard models at and slightly away from half filling on bipartite optical lattices…
We present a rigorous framework that combines single-particle Green's function theory with density functional theory based on a separation of electron-electron interactions into short-range and long-range components. Short-range…
Long-range exchange and correlation effects, responsible for the failure of currently used approximate density functionals in describing van der Waals forces, are taken into account explicitly after a separation of the electron-electron…
We derive a formalism, the separation method, for the efficient and accurate calculation of two-body matrix elements for a Gaussian potential in the cylindrical harmonic-oscillator basis. This formalism is of critical importance for…
The vertical stacking of van der Waals (vdW) materials introduces a new degree of freedom to the research of two-dimensional (2D) systems. The interlayer coupling strongly influences the band structure of the heterostructures, resulting in…
We examine the magnetic properties of the localized states induced by lattice vacancies in bilayer graphene with an unrestricted Hartree-Fock calculation. We show that with realistic values of the parameters and for experimentally…
Moir\'e superlattices created by stacking atomic layers of transition metal dichalcogenide semiconductors have emerged as a class of fascinating artificial photonic and electronic materials. An appealing attribute of these structures is the…
Transition metal dichalcogenides (TMD) monolayers, holding potential as good sunlight absorbers, are promising materials for next-generation optoelectronic devices. They may enable ultrathin photovoltaic(PV) devices thanks to their…
Monolayer two-dimensional transitional metal dichalcogenides, such as MoS2, WS2 and WSe2, are direct band gap semiconductors with large exciton binding energy. They attract growing attentions for opto-electronic applications including solar…
We show that hyperbolic electromagnetic metamaterials implemented as multilayers based on two material constituents arranged according to Thue-Morse (ThM) aperiodic sequence may exhibit strong nonlocal effects, manifested as the appearance…
We study strong-field driven ultrafast dynamics and high-harmonic generation (HHG) in monolayer 2H-NbSe$_2$ and compare them with those of monolayer 2H-MoS$_2$ by solving the multiband reduced-density-matrix equations including…
Two dimensional transition metal dichalcogenides exhibit strong excitonic responses, direct bandgaps, and remarkable nonlinear optical properties, making them highly attractive for integrated photonic, optoelectronic, and quantum…
We have developed a Hartree-Fock theory for electrons on a honeycomb lattice aiming to solve a long-standing problem of the Fermi velocity renormalization in graphene. Our model employs no fitting parameters (like an unknown band cutoff)…
We devise an efficient practical method for computing the Kohn-Sham exchange-correlation potential corresponding to a Hartree-Fock electron density. This potential is almost indistinguishable from the exact-exchange optimized effective…
A fundamental revision of superconductivity theory that resolves the supercurrent carrier mass contradiction (the standard theory predicts it to be the effective mass but the London moment measurement indicates it to be the free electron…
We develop the helicity modulus as a criterion for superconducting order in the mixed phase of a fluctuating type II superconductor. We show that there is a duality relation between this helicity modulus and the superfluid density of a…
Strong correlation effects, such as a dramatic increase in the effective mass of the carriers of electricity, recently observed in the low density electron gas have provided spectacular support for the existence of a sharp metal-insulator…
In this paper, we have performed first principles calculations to study optoelectronic, thermodynamic and transport properties of Fe2TiGe using density functional theory (DFT). The semi-classical Boltzmann transport theory is used to…