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A remarkable consequence of the Hohenberg-Kohn theorem of density functional theory is the existence of an injective map between the electronic density and any observable of the many electron problem in an external potential. In this work,…
We investigated the vacuum potential barriers of various graphene edges terminated with hydrogen, oxygen, hydroxyl group and ether group respectively. It is found that the exchange-correlation potential correction is significant to the edge…
Reconstructing a density of states or similar distribution from moments or continued fractions is an important problem in calculating the electronic and vibrational structure of defective or non-crystalline solids. For single bands a…
We present a systematic study that clarifies validity and limitation of current hybrid functionals in density functional theory for structural and electronic properties of various semiconductors and insulators. The three hybrid functionals,…
Semi-local density functionals for the exchange-correlation energy of electrons are extensively used as it produce realistic and accurate results for finite and extended systems. The choice of techniques play crucial role in constructing…
The ability to change significantly mechanical and wave propagation properties of a structure without rebuilding it has been one of the main challenges in the field of mechanical metamaterials. This stems from the enormous appeal that,…
A novel interaction mechanism in MOSFET structures and $GaAs/AlGaAs$ hetero-junctions between the zone electrons of the two-dimensional (2D) gas and the charged traps on the insulator side is considered. By applying a canonical…
We propose a novel numerical approach for the optimal design of wide-area heterogeneous electromagnetic metasurfaces beyond the conventionally used unit-cell approximation. The proposed method exploits the combination of Rigorous Coupled…
Elastic metamaterials are man-made structures with properties that transcend naturally occurring materials. One predominant feature of elastic metamaterials is locally resonant bandgaps, i.e., frequency ranges at which wave propagation is…
The paper develops a new integral micromorphic elastic continuum model, which can describe dispersion properties of band-gap metamaterials, i.e., metamaterials that inhibit propagation of waves in a certain frequency range. The enrichment…
We present a new paradigm for the design of exchange-correlation functionals in density-functional theory. Electron pairs are correlated explicitly by means of the recently developed second order Bethe-Goldstone equation (BGE2) approach.…
During the last few years, it has become more and more clear that functionals of the meta generalized gradient approximation (MGGA) are more accurate than GGA functionals for the geometry and energetics of electronic systems. However, MGGA…
The localized low-energy interfacial excitations, or Nambu-Goldstone modes, of phase-segregated binary mixtures of Bose-Einstein condensates are investigated analytically by means of a double-parabola approximation (DPA) to the Lagrangian…
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…
In order to assess the accuracy of commonly used approximate exchange-correlation density functionals, we present a comparison of accurate exchange and correlation potentials, exchange energy densities and energy components with the…
Motivated by the resurgence of electronic and optical property design in ordered fluoride and oxyfluoride compounds, we present a density functional theory (DFT) study on 19 materials with structures, ranging from simple to complex, and…
We present a study of the equilibrium properties of $sp$-bonded solids within the pseudopotential approach, employing recently proposed generalized gradient approximation (GGA) exchange correlation functionals. We analyze the effects of the…
This work develops a dynamic homogenization approach for metamaterials. It finds an approximate macroscopic homogenized equation with constant coefficients posed in space and time; however, the resulting homogenized equation is higher order…
Recently, a special class of Huygens' surfaces has been proposed which are capable of manipulation of transmitted wavefronts while exhibiting high transparency over a broad range of frequencies. In this work we propose and study a new…
Since advanced Silicon-based device components are moderately chemically tunable, doped graphene has emerged as a promising candidate to replace this semiconducting material in flexible miniaturized electronic devices. Indeed, heteroatom…