Related papers: Local modified Becke-Johnson exchange-correlation …
We present ab initio calculations of the bandstructure of graphene and of short zigzag graphene nanoribbons by the screened-exchange-LDA method (sX-LDA) within the framework of density functional theory (DFT). The inclusion of non-local…
A simple exact-exchange density-functional method for a quasi-two-dimensional electron gas with variable density is presented. An analytical expression for the exact-exchange potential with only one occupied subband is provided, without…
The homogeneous electron gas (HEG) is a key ingredient in the construction of most exchange-correlation functionals of density-functional theory. Often, the energy of the HEG is parameterized as a function of its spin density $n$, leading…
Unlike covalent two-dimensional (2D) materials like graphene, 2D metals have non-layered structures due to their non-directional, metallic bonding. While experiments on 2D metals are still scarce and challenging, density-functional theory…
The electronic band structure of Ga(PAsN) with a few percent of nitrogen is calculated in the whole composition of Ga(PAs) host using the state-of-the-art density functional methods including the modified Becke-Johnson functional to…
Based on the work of Gritsenko et al. (GLLB) [Phys. Rev. A 51, 1944 (1995)], the method of Kuisma et al. [Phys. Rev. B 82, 115106 (2010)] to calculate the band gap in solids was shown to be much more accurate than the common local density…
The approximate atomic self-interaction corrections (ASIC) method to density functional theory is put to the test by calculating the exchange interaction for a number of prototypical materials, critical to local exchange and correlation…
We derive the exchange-correlation potential corresponding to the nonlocal van der Waals density functional [M. Dion, H. Rydberg, E. Schroder, D. C. Langreth, and B. I. Lundqvist, Phys. Rev. Lett. 92, 246401 (2004)]. We use this potential…
An analysis of electron transport in graphene is presented in the presence of various arrangement of delta-function like magnetic barriers. The motion through one such barrier gives an unusual non specular refraction leading to asymmetric…
Kohn-Sham (KS) density functional theory (DFT) is a very efficient method for calculating various properties of solids as, for instance, the total energy, the electron density, or the electronic band structure. The KS-DFT method leads to…
We perform systematic density functional theory (DFT) calculations to assess the performance of various exchange-correlation potentials $V_{xc}$ in describing the chalcogenide GaM$_4$Q$_8$ lacunar spinels (M=Mo, V, Nb, Ta; Q=S, Se). We…
We present a detailed study of the exchange-correlation hole and exchange-correlation energy per particle in the Si crystal as calculated by the Variational Monte Carlo method and predicted by various density functional models. Nonlocal…
In the present work, first-principles calculations based on the density functional theory (DFT), GW approximation and Bethe-Salpeter equation (BSE) are performed to study the electronic and optical properties of penta-graphene (PG)…
We report on optical properties of various polymorphs of hafnia predicted within the framework of density functional theory. The full potential linearised augmented plane wave method was employed together with the Tran-Blaha modified…
The incorporation of a strong interaction regime within the approximate, semilocal exchange-correlation functionals still remains a very challenging task for density functional theory. One of the promising attempts in this direction is the…
We construct and apply an exchange-correlation functional for the one-dimensional Hubbard model. This functional has built into it the Luttinger-liquid and Mott-insulator correlations, present in the Hubbard model, in the same way in which…
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…
This note analytically investigates non-reciprocal wave dispersion in locally resonant acoustic metamaterials. Dispersion relations associated with space-time varying modulations of inertial and stiffness parameters of the base material and…
Static metasurfaces have shown to be prominent compact structures for reciprocal and frequency-invariant transformation of electromagnetic waves in space. However, incorporating temporal variation to static metasurfaces would result in…
The behavior of the surface barrier that forms at the metal-vacuum interface is important for several fields of surface science. Within the Density Functional Theory framework, this surface barrier has two non-trivial components: exchange…