相关论文: Symmetry-Breaking Polymorphous Descriptions for Co…

We theoretically consider bilayers of two dimensional (2D) electron gases as in semiconductor quantum wells, and investigate possible spontaneous symmetry breaking transitions at low carrier densities driven by interlayer Coulomb…

State-of-the-art model Hamiltonians, like Fr\"ohlich's, or density functional theory approaches to electron-phonon interaction suffer from a severe overscreening error. This is due to the incorrect treatment of the screening of the ionic…

Novel low-band-gap copolymer oligomers are proposed on the basis of density functional theory (DFT) quantum chemical calculations of photophysical properties. These molecules have an electron donor-accepter (D-A) architecture involving…

In Mott insulators with a half-filled $t_{2g}$ shell the Hund's rule coupling induces a spin-3/2 orbital-singlet ground state. The spin-orbit interaction is not expected to qualitatively impact low-energy degrees of freedom in such systems.…

Recent experimental synthesis of two-dimensional (2D) heterostructures opens a door to new opportunities in tailoring the electronic properties for novel 2D devices. Here, we show that a wide range of lateral 2D heterostructures could have…

Wide band gap materials are particularly relevant at high temperatures. The band gap shrinkage at higher temperatures prevents device applications with narrow band gap semiconductors. Considering $\alpha$-phase strontium cyanurate as a…

The quasiparticle band structures of nonmagnetic monoxides, MO (M=Mg, Ca, Ti, and V), are calculated by the GW approximation. The band gap and the width of occupied oxygen 2p states in insulating MgO and CaO agree with experimental…

Strongly correlated systems have long been a central and highly non-trivial topic in condensed matter physics. At the non-interacting level, strong correlation can be associated with powerful (near) degeneracies between occupied and…

A new method to calculate spectroscopic properties of deformed nuclei is proposed: configuration interaction on top of projected density functional theory (CI-PDFT). The general concept of this approach is discussed in the framework of…

Motivated by recent theoretical and experimental studies on the role of flatbands in the thermoelectric properties of Ni$_3$In$_{1-x}$Sn$_x$ compounds, we investigate electron transport in two minimal one-dimensional flatband models, the…

The dynamical mean field theory (DMFT) has become a standard technique for the study of strongly correlated models and materials overcoming some of the limitations of density functional approaches based on local approximations. An important…

The dual-fermion approach offers a way to perform diagrammatic expansion around the dynamical mean-field theory. Using this formalism, the influence of antiferromagnetic fluctuations on the self-energy is taken into account through…

Accurately modeling compounds with partially filled $d$ and $f$ shells remains a hard challenge for density-functional theory, due to large self-interaction errors stemming from local or semi-local exchange-correlation functionals. Hubbard…

When electron-electron interaction dominates over other electronic energy scales, exotic, collective phenomena often emerge out of seemingly ordinary matter. The strongly correlated phenomena, such as quantum spin liquid and unconventional…

Density Functional Theory (DFT) calculations of electrode material properties in high energy density storage devices like lithium batteries have been standard practice for decades. In contrast, DFT modelling of explicit interfaces in…

Mott metal-insulator transitions in an M-fold orbitally degenerate Hubbard model are studied by means of a generalization of the linearized dynamical mean-field theory. The method allows for an efficient and reliable determination of the…

We investigate the electronic properties of the LaAlO3/SrTiO3 interface using density functional theory. In contrast to previous studies, which relied on (semi-)local functionals and the GGA+U method, we here use a recently developed hybrid…

The correlation-driven transition from a paramagnetic metal to a paramagnetic Mott-Hubbard insulator is studied within the half-filled Hubbard model for a thin-film geometry. We consider simple-cubic films with different low-index surfaces…

We present an embedding approach based on localized basis functions which permits an efficient application of the dynamical mean field theory (DMFT) to inhomogeneous correlated materials, such as semi-infinite surfaces and heterostructures.…

We report a systematic study of the transition from a band insulator (BI) to a Mott insulator (MI) in a one-dimensional Hubbard model at half-filling with an on-site Coulomb interaction U and an alternating periodic site potential V. We…