相关论文: Band gaps in pseudopotential self-consistent GW ca…

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…

We compare the quasiparticle band structure for a model insulator obtained from the fluctuation exchange approximation (FEA) with the eigenvalues of the corresponding density functional theory (DFT) and local density approximation (LDA).…

Using a scenario of a hybridized mixture of localized bipolarons and conduction electrons, we demonstrate for the latter the simultaneous appearance of a pseudogap and of strong incoherent contributions to their quasi-particle spectrum…

Using the recently developed version of the GW method employing the one-site approximation and self-consistent quasiparticle basis set we calculated the electronic structure of 3d and 4d transition metals at experimental atomic volumes. The…

An oversight of several previous results from local density approximation (LDA) calculations appear to have led to an incomplete, and hence misleading, characterization of the capability of density functional theory (DFT) to describe…

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…

Quasiparticle calculations are performed to investigate the electronic band structures of various polymorphs of Hf and Zr oxides. The corrections with respect to density-functional-theory results are found to depend only weakly on the…

Using quasiparticle self-consistent $GW$ calculations, we re-examined the electronic structure of Sr$_2$RuO$_4$ and SrRuO$_3$. Our calculations show that the correlation effects beyond the conventional LDA (local density approximation) and…

Intervalley mixing between conduction-band states in low-dimensional Si/SiGe heterostructures induces splitting between nominally degenerate energy levels. The symmetric double-valley effective mass approximation and the empirical…

The GW method is a many-body approach capable of providing quasiparticle bands for realistic systems spanning physics, chemistry, and materials science. Despite its power, GW is not routinely applied to large complex materials due to its…

Quasicrystals, structures that are ordered yet aperiodic, defy conventional band theory, confining most studies to finite-size real-space numerics. We overcome this limitation with a configuration-space framework that predicts and explains…

We present a detailed comparison between ONETEP, our linear-scaling density functional method, and the conventional pseudopotential plane wave approach in order to demonstrate its high accuracy. Further comparison with all-electron…

Utilizing three-terminal tunnel emission of ballistic electrons and holes, we have developed a method to self-consistently measure the bandgap of semiconductors and band discontinuities at semiconductor heterojunctions without any…

We present an implementation of the optimised effective potential (OEP) scheme for the exact-exchange (EXX) and random phase approximation (RPA) energy functionals and apply these methods to a range of bulk materials. We calculate the…

GW approximation is used to systematically revisit the image-potential band-gap narrowing at metal/semiconductor interfaces proposed by Inkson in the 1970's. Here we have questioned how the narrowing as calculated from quasi-particle energy…

The electronic structure of the zincblende $\beta$-HgS is not well understood. Previous first-principles calculations using fully-relativistic density functional theory and many-body perturbation theory in the fully-relativistic $GW$…

In this paper we consider two different geometry of quasi one-dimensional semiconductors and calculate their exchange-correlation induced bandgap renormalization (BGR) as a function of the electron-hole plasma density and quantum wire…

We present results for the electronic structure of plutonium by using a recently developed quasiparticle self-consistent $GW$ method (\qsgw). We consider a paramagnetic solution without spin-orbit interaction as a function of volume for the…

Density functional theory within the local or semilocal density approximations (DFT-LDA/GGA) has become a workhorse in electronic structure theory of solids, being extremely fast and reliable for energetics and structural properties, yet…

Within the framework of the full potential projector-augmented wave methodology, we present a promising low-scaling $GW$ implementation. It allows for quasiparticle calculations with a scaling that is cubic in the system size and linear in…