相关论文: Long-range antiferromagnetic interactions in ZnFe2…
In this study, we explore the impact of short-range antiferromagnetic correlations on the charge density wave (CDW) phase in strongly correlated electron systems exhibiting the pseudogap phenomenon. Our investigation employs a n-pole…
In order to investigate the electronic properties of the semiconducting van der Waals ferromagnet Cr$_2$Ge$_2$Te$_6$ (CGT), where ferromagnetic layers are bonded through van der Waals forces, we have performed angle-resolved photoemission…
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…
An extended around mean field (AMF) functional for less localized $p$ electrons is developed to quantify the influence of electronic correlations in $\alpha$-Ga. Both the local density approximation (LDA) and generalized gradient…
Qualitatively incorrect results are obtained for the Mn dimer in density functional theory calculations using the generalized gradient approximation (GGA) and similar results are obtained from local density and meta-GGA functionals. The…
Except for small molecules, it is impossible to solve many electrons systems without imposing severe approximations. If the configuration interaction approaches (CI) or Coupled Clusters techniques \cite{FuldeBook} are applicable for…
The superexchange theory predicts dominant antiferromagnetic kinetic interaction when the orbitals accommodating magnetic electrons are covalently bonded through diamagnetic bridging atoms/groups. Here we show that explicit consideration of…
We present antiferromagnetism as a mechanism capable of modifying substantially the phase diagram and the critical behaviour of statistical mechanical models. This is particularly relevant in four dimensions, due to the connection between…
The competition between long-range and short-range interactions among holes moving in an antiferromagnet (AF), is studied within a model derived from the spin density wave picture of layered transition metal oxides. A novel numerical…
Electrons in graphene behave like Dirac fermions, permitting phenomena from high energy physics to be studied in a solid state setting. A key question is whether or not these Fermions are critically influenced by Coulomb correlations. We…
Magnetic exchange interactions (MEIs) in kagome magnets exhibit rich features due to the interplay of charge, spin, orbital and lattice degrees of freedom, giving rise to a variety of exotic quantum states. Through first-principles…
The hyperfine interactions at the uranium site in the antiferromagnetic USb2 compound were calculated within the density functional theory (DFT) employing the augmented plane wave plus local orbital (APW+lo) method. We investigated the…
We use first-principles calculations based on density functional theory to investigate the magnetic exchange interaction of Fe clusters on Rh(111) and Ru(0001). We consider dimers, trimers, tetramers, and pentamers of different shape in fcc…
We test Laplacian-level meta-generalized gradient approximation (meta-GGA) non-interacting kinetic energy functionals based on the fourth-order gradient expansion (GE4). We consider several well known Laplacian-level meta-GGAs from…
The electron density, its gradient, and the Kohn-Sham orbital kinetic energy density are the local ingredients of a meta-generalized gradient approximation (meta-GGA). We construct a meta-GGA density functional for the exchange-correlation…
We show that the plasmon spectrum of an ordinary two-dimensional electron gas (2DEG) hosted in a GaAs heterostructure is significantly modified when a graphene sheet is placed on the surface of the semiconductor in close proximity to the…
The role of electron-electron interactions on two-dimensional Dirac fermions remains enigmatic. Using a combination of nonperturbative numerical and analytical techniques that incorporate both the contact and long-range parts of the Coulomb…
Using a linear combination of atomic orbitals approach, we report a systematic comparison of various Density Functional Theory (DFT) and hybrid exchange-correlation functionals for the prediction of the electronic and structural properties…
The magnetic structure of antiferromagnetically ordered phases of quasi-one-dimensional organic conductors is studied theoretically at absolute zero based on the mean field approximation to the quarter-filled band with on-site and…
We give a detailed description of a recently proposed first principles approach to the electronic structure of strongly correlated materials. The method combines the GW approximation with dynamical mean field theory. It is designed to…