Related papers: Length-gauge optical matrix elements in WIEN2k
Electronic properties and atomic structures of W, N, S, W/N, and W/S dopings of anatase TiO_2 have been systematically investigated using the density functional theory (DFT). The exchange and correlation effects have been treated with Heyd,…
High-quality defect-free lonsdaleite Si and Ge can now be grown on hexagonal nanowire substrates. These hexagonal phases of group-IV semiconductors have been predicted to exhibit improved electronic and optical properties for optoelectronic…
Excitonic semiconductors such as transition metal dichalcogenides (TMDCs) are attractive for next-generation photovoltaics (PVs) with low cost, light weight, and low material consumption. In WS2 and other TMDCs, the simultaneous large…
In this work, we developed and showcased the occ-RI-K algorithm to compute the exact exchange contribution in density functional calculations of solids near the basis set limit. Within the gaussian planewave (GPW) density fitting, our…
A nano-system in which electrons interact and in contact with Fermi leads gives rise to an effective one-body scattering which depends on the presence of other scatterers in the attached leads. This non local effect is a pure many-body…
Coupled, dynamical spin-lattice models provide a unique test ground for simulations investigating the finite-temperature magnetic properties of materials under the direct influence of the lattice vibrations. These models are constructed by…
A new, very fast, implementation of the exact (Fock) exchange operator for electronic structure calculations within the plane-wave pseudopotential method is described in detail for both molecular and periodic systems, and carefully…
Exact (Hartree Fock) exchange is needed to overcome some of the limitations of local and semilocal approximations of density functional theory (DFT). So far, however, computational cost has limited the use of exact exchange in plane wave…
A practical electronic structure method in which a two-body functional is the fundamental variable is constructed. The basic formalism of our method is equivalent to Hartree-Fock density matrix functional theory [M. Levy in {\it Density…
We develop relativistic short-range exchange energy functionals for four-component relativistic range-separated density-functional theory using a Dirac-Coulomb Hamiltonian in the no-pair approximation. We show how to improve the short-range…
Optimizing energy and charge transport is key in design and implementation of efficient two-dimensional (2D) conductive metal-organic frameworks (MOFs) for practical applications. In this work, for the first time, we investigate the role of…
Van der Waals heterostructures have recently emerged as a new class of materials, where quantum coupling between stacked atomically thin two-dimensional (2D) layers, including graphene, hexagonal-boron nitride, and transition metal…
Exploiting 2D materials for spintronic applications can potentially realize next-generation devices featuring low-power consumption and quantum operation capability. The magnetic exchange field (MEF) induced by an adjacent magnetic…
Associating the presence of atomic vacancies to excited-state transport phenomena in two dimensional semiconductors is of emerging interest, and demands detailed understanding of the involved exciton transitions. Here we study the effect of…
In recent years, researchers have manifested their interest in the two-dimensional (2D) mono-elemental materials of group-VI elements because of their excellent optoelectronic, photovoltaic and thermoelectric properties. Despite the…
We study the flux-flow Hall effect and thermomagnetic transport near the upper critical field \hctwo\ in extreme type-II superconductors starting from a suitable generalization of the time dependent Ginzburg-Landau equations. We explicitly…
Compact, high-speed electro-optic phase modulators play a vital role in various large-scale applications including phased arrays, quantum and neural networks, and optical communication links. Conventional phase modulators suffer from a…
The lithium manganese oxide spinel Li$_x$Mn$_2$O$_4$, with $0\leq x\leq 2$, is an important example for cathode materials in lithium ion batteries. However, an accurate description of Li$_x$Mn$_2$O$_4$ by first-principles methods like…
Without the use of any empirical fitting to experimental or high-level ab initio data, we present a double-hybrid density functional approximation for the exchange-correlation energy, combining the exact Hartree-Fock exchange and…
The study of photoexcited strongly correlated materials is attracting growing interest since their rich phase diagram often translates into an equally rich out-of-equilibrium behavior, including non-thermal phases and photoinduced phase…