Related papers: Length-gauge optical matrix elements in WIEN2k
The construction of meta generalized gradient approximations based on the density matrix expansion (DME) is considered as one of the most accurate technique to design semilocal exchange energy functionals in two-dimensional density…
This research work introduces the DFT through FP-LAPW+lo technique in WIEN2k software to obtain information about structural, thermoelectric, and optoelectronic characteristics of CaZnC and CaZnSi materials. The structural optimization was…
The optoelectronic and excitonic properties in a series of linear acenes (naphthalene up to heptacene) are investigated using range-separated methods within time-dependent density functional theory (TDDFT). In these rather simple systems,…
High Harmonic Generation (HHG), which has been widely used in atomic gas, has recently expanded to solids as a means to study highly nonlinear electronic response in condensed matter and produce coherent high frequency radiation with new…
Motivated by experimental data at large momentum transfer we update the analysis of the two-photon exchange effect in the electron-nucleon scattering using the effective field theory formalism. Our approach is suitable for describing the…
Using a linear combination of atomic orbitals approach, we report a systematic comparison of various Density Functional Theory (DFT) and hybrid exchange-correlation functionals for the prediction of the electronic and structural properties…
Fundamental flaws in the Heisenberg Hamiltonian are highlighted in the context of its application to BCC Fe, including the particular issues arising when modelling lattice defects. Exchange integrals are evaluated using the magnetic force…
Diluted magnetic semiconductors (DMS) like Ga$_{1-x}$Mn$_{x}$As are described by a realistic tight-binding model (TBM) for the (valence) bands of GaAs, by a Zener (J-)term modeling the coupling of the localized Mn-spins to the spins of the…
A degenerate perturbation $k\cdot p$ approach for effective mass calculations is implemented in the all-electron density functional theory (DFT) package WIEN2k. The accuracy is tested on major group IVA, IIIA-VA, and IIB-VIA semiconductor…
We performed high-throughput density functional theory calculations of optical matrix elements between band edges across a diverse set of non-magnetic two-dimensional monolayers with direct band gaps. Materials were ranked as potential…
We present a purely numerical approach in Cartesian grid, for efficient computation of Hartree-Fock (HF) exchange contribution in the HF and density functional theory models. This takes inspiration from a recently developed algorithm [Liu…
Exchange-correlation functionals with corrections for van der Waals interactions (PBE-D2, PBE-D3, PBE-D3(BJ), PBE-TS, optPBE-vdW and vdW-DF2) are tested for graphene and hexagonal boron nitride, both in the form of bulk and bilayer. The…
It was recently shown that conventional phonon-electron interactions may induce a triplet pairing state in time-reversal invariant 3D Dirac semi - metals. Starting from the microscopic model of the isotropic Dirac semi-metal, the…
Calculating highly accurate thermochemical properties of condensed matter via wave function-based approaches (such as e.g. Hartree-Fock or hybrid functionals) has recently attracted much interest. We here present two strategies providing…
We present ab initio calculations of electronic and optical properties of perturbed hexagonal germanium and demonstrate that it is a superior material for active optoelectronic devices in the infrared spectral region. It is known that…
In electronic structure calculations the optimized effective potential (OEP) is a method that treats exchange interactions exactly using a local potential within density-functional theory (DFT). We present a method using density functional…
Exchange hole is the principle constituent in density functional theory, which can be used to accurately design exchange energy functional and range separated hybrid functionals coupled with some appropriate correlation. Recently, density…
Moir\'e effects in twisted or lattice-incommensurate vertical assemblies of two-dimensional crystals give rise to a new class of quantum materials with rich transport and optical phenomena, including correlated electron physics in flat…
We analyse wave propagation in two-dimensional bianisotropic media with the Finite Element Method (FEM). We start from the Maxwell-Tellegen's equations in bianisotropic media, and derive some system of coupled Partial Difference Equations…
Proximity effects in two-dimensional (2D) van der Waals heterostructures offer controllable ways to tailor the electronic band structure of adjacent materials. Exchange proximity in particular is important for making materials magnetic…