Related papers: Local modified Becke-Johnson exchange-correlation …
Accurate band gap prediction in semiconductors is crucial for materials science and semiconductor technology advancements. This paper extends the Perdew-Burke-Ernzerhof (PBE) functional for a wide range of semiconductors, tackling the…
We show how one can construct \alert{a simple} exchange functional by extending the well-know local-density approximation (LDA) to finite uniform electron gases. This new generalized local-density approximation (GLDA) functional uses only…
We analyze vector localized solutions of two-component Bose-Einstein condensates (BECs) with variable nonlinearity parameter and external trap potential through similarity transformation technique which transforms the two coupled…
GaSb:N displays promise towards realization of optoelectronic devices accessing the mid-infrared wavelength regime. Theoretical and experimental results on its electronic and optical properties are however few. To address this, we present a…
Accurate treatment of the electronic correlation in inhomogeneous electronic systems, combined with the ability to capture the correlation energy of the homogeneous electron gas, allows to reach high predictive power in the application of…
We consider electronic exchange and correlation effects in density-functional calculations of two-dimensional systems. Starting from wave function calculations of total energies and electron densities of inhomogeneous model systems, we…
Accurate theoretical prediction of the band offsets at interfaces of semiconductor heterostructures can often be quite challenging. Although density functional theory has been reasonably successful to carry out such calculations and…
The known and usable truly nonlocal functionals for exchange-correlation energy of the inhomogeneous electron gas are the ADA (average density approximation) and the WDA (weighted density approximation). ADA, by design, yields the correct…
Coupled hybrid nanostructures are demonstrated using the combination of lithographically patterned graphene on top of a two-dimensional electron gas (2DEG) buried in a GaAs/AlGaAs heterostructure. The graphene forms Schottky barriers at the…
Kohn-Sham density functional theory (DFT) is nowadays widely used for electronic structure theory simulations, and the accuracy and efficiency of DFT rely on approximations of the exchange-correlation functional. By inclusion of the kinetic…
The exchange-correlation potentials stemming from the local-density approximation and several generalized-gradient approximations are known to have incorrect asymptotic decay. This failure is independent of the dimensionality, but so far…
Semilocal density functionals for the exchange-correlation energy are needed for large electronic systems. The Tao-Perdew-Staroverov-Scuseria (TPSS) meta-generalized gradient approximation (meta-GGA) is semilocal and usefully accurate, but…
The structural properties of liquid GeSe$_2$ are studied by using first-principles molecular dynamics in conjuncton with the Becke, Lee, Yang and Parr (BLYP) generalized gradient approximation for the exchange and correlation energy. The…
Physically valid and numerically efficient approximations for the exchange and correlation energy are critical for reduced density-matrix functional theory to become a widely used method in electronic structure calculations. Here we examine…
We extend density matrix embedding theory to periodic systems, resulting in an electronic band structure method for solid-state materials. The electron correlation can be captured by means of a local impurity model using various choices of…
Designing molecular organic semiconductors with distinct frontier orbitals is key for the development of devices with desirable properties. Generating defined organic nanostructures with atomic precision can be accomplished by on-surface…
Mejia-Rodriguez and Trickey recently proposed a procedure for removing the explicit dependence of meta-GGA exchange-correlation energy functionals $E_{\rm xc}$ on the kinetic energy density $\tau$. We present a simple modification to this…
Bandgap engineering by substituting C with B and N atoms in graphene has been shown to be a promising way to improve semiconducting properties of graphene. Such hybridized monolayers consisting of hexagonal BN phases in graphene (h-BNC)…
The stability of the nonmodulated martensitic phase, the austenitic Fermi surface and the phonon dispersion relations for ferromagnetic Ni$_2$MnGa are studied using density functional theory. Exchange-correlation effects are considered with…
For more than three decades, nearly free electron elemental metals have been a topic of debate because the computed bandwidths are significantly wider in the local density approximation to density-functional theory (DFT) than indicated by…