Related papers: The modified Becke-Johnson potential analyzed
We study layered systems and heterostructures of s-wave superconductors by means of a suitable generalization of Dynamical Mean-Field Theory. In order to reduce the computational effort, we consider an embedding scheme in which a relatively…
The accurate prediction of band gaps and structural properties in periodic systems continues to be one of the central goals of electronic structure theory. However, band gaps obtained from popular exchange-correlation functionals (such as…
Moir\'{e} superlattices (MSLs) in van der Waals (vdW) heterostructures have demonstrated their incredible power in driving emergent electronic phenomena, some of which are reminiscent of those usually only observed in bulk strongly…
Superallowed ($0^+\rightarrow0^+$) beta decays currently provide the most precise extraction of quark mixing in the Standard Model. Their interpretation as a measurement of $|V_{ud}|$ relies on a reliable first-principles computation of QED…
The performance of two modern density-functionals, HSE06 and TB-mBJ, on predicting electronic structures of metal oxides, chalcogenides and nitrides, is studied in terms of band gaps, band structure and projected density-of-states. Contrary…
The electronic band gap of a two-dimensional semiconductor within a device architecture is sensitive to variations in screening properties of adjacent materials in the device and to gate-controlled doping. Here, we employ micro-focused…
The structural and energetic properties of layered materials propose a challenge to density functional theory with common semilocal approximations to the exchange-correlation. By combining the most-widely used semilocal generalized gradient…
We present calculated, electronic and related properties of wurtzite cadmium sulfide (w-CdS). Our ab-initio, non-relativistic calculations employed a local density functional approximation (LDA) potential and the linear combination of…
For materials which are incorrectly predicted by density functional theory to be metallic, an iterative procedure must be adopted in order to perform GW calculations. In this paper we test two iterative schemes based on the quasi-particle…
We consider rectangular graph superlattices of sides l1, l2 with the wavefunction coupling at the junctions either of the delta type, when they are continuous and the sum of their derivatives is proportional to the common value at the…
The $k \cdot p$ is a versatile technique that describes the semiconductor band structure in the vicinity of the bandgap. The technique can be extended to full Brillouin zone by including more coupled bands into consideration. For…
It is well-known that band gaps, in the frequency domain, can be achieved by using periodic metamaterials. However it has been challenging to design materials with broad band gaps or that have multiple overlapping band gaps. For periodic…
There are many exotic scenarios where the Lorenz number of the Wiedemann-Franz law is known to deviate from expected values. However, in conventional semiconductor systems, it is assumed to vary between the values of ~1.49x10^{-8} W…
We use an all-electron implementation of the GW approximation to analyze several possible sources of error in the theory and its implementation. Among these are convergence in the polarization and Green's functions, the dependence of QP…
In rare-earth semiconductors, wide ligand $p$ and rare-earth 5$d$ bands coexist with localized, partially filled 4$f$ shells. A simultaneous description for both extended and localized states represents a significant challenge for…
We study the physical properties of Zn$X$ ($X$=O, S, Se, Te) and Cd$X$ ($X$=O, S, Se, Te) in the zinc-blende, rock-salt, and wurtzite structures using the recently developed fully $ab$ $initio$ pseudo-hybrid Hubbard density functional…
In Phys. Rev. Lett. 106, 137002 (2011), A. Hackl and M. Vojta have proposed to explain the quantum critical behavior of YbRh2Si2 in terms of a Zeeman-induced Lifshitz transition of an electronic band whose width is about 6 orders of…
The conjunction of atom-cavity physics and photonic structures (``solid light'' systems) offers new opportunities in terms of more device functionality and the probing of designed emulators of condensed matter systems. By analogy to the…
Unlike the local density approximation (LDA) and the generalized gradient approximation (GGA), calculations with meta-generalized gradient approximations (meta-GGA) are usually done according to the generalized Kohn-Sham (gKS) formalism.…
Computationally-efficient semilocal approximations of density functional theory at the level of the local spin density approximation (LSDA) or generalized gradient approximation (GGA) poorly describe weak interactions. We show improved…