Related papers: First-Principles Study of Correlation Effects in V…

Theoretical studies of semiconductors and band insulators are usually based on variants of the $GW$ method without full self-consistency, like single-shot $G^0W^0$ or quasiparticle self-consistent $GW$. Fully self-consistent $GW$ provides a…

Monolayer 1T'-WTe2 is a quantum spin Hall insulator with a gapped bulk and gapless helical edge states persisting to temperatures around 100 K. Recent studies have revealed a topological-to-trivial phase transition as well the emergence of…

We propose an effective lattice Hamiltonian for monolayer MoS$_2$ in order to describe the low-energy band structure and investigate the effect of perpendicular electric and magnetic fields on its electronic structure. We derive a…

The prominent role of electron-electron interactions in two-dimensional (2D) materials versus three-dimensional (3D) ones is at the origin of the great variety of fermionic correlated states reported in the literature. In this respect,…

In correlated oxides the coupling of quasiparticles to other degrees of freedom such as spin and lattice plays critical roles in the emergence of symmetry-breaking quantum ordered states such as high temperature superconductivity. We report…

For the $t$-$J$ model, variational wave functions can generally be constructed based on an accurate description of antiferromagnetism (AFM) at half-filling and an exact phase-string sign structure under doping. The single-hole-doped and…

We report a successful combination of magnetic force linear response theory with quasiparticle self-consistent GW method. The self-consistently determined wavefunctions and eigenvalues can just be used for the conventional magnetic force…

MoTe2 belongs to the semiconducting transition metal dichalcogenide family with some properties differing from the other well-studied members (Mo,W)(S,Se)2. The optical band gap is in the near infrared region and both monolayers and…

We present a detailed calculation of the electronic structure of SrVO$_{3}$ based on the GW+DMFT method. We show that a proper inclusion of the frequency-dependent Hubbard U and the nonlocal self-energy via the GW approximation, as well as…

Moir\'e superlattices provide a powerful way to engineer properties of electrons and excitons in two-dimensional van der Waals heterostructures. The moir\'e effect can be especially strong for interlayer excitons, where electrons and holes…

Vanadium dioxide(VO$_2$) is a paradigmatic example of a strongly correlated system that undergoes a metal-insulator transition at a structural phase transition. To date, this transition has necessitated significant post-hoc adjustments to…

We study the optical response of VO2 in the M1 insulating phase using methods based on density functional theory in its most recent developments. We start from a hybrid functional approach which may be a good starting point to carry out…

We investigated the origin of collective electronic phase transitions induced at the heterointerface between monoclinic insulating VO2 and rutile metallic electron-doped VO2 layers using in situ soft x-ray photoemission spectroscopy (PES)…

The electronic structure of the vanadium dioxide VO_2 in the tetragonal R and two monocinic M_1 and M_2 structural modifications was calculated in frames of the local-density functional (LDA) approach and the LSDA + U formalism of…

Moir\'e superlattices in van der Waals heterostructures have emerged as a powerful tool for engineering novel quantum phenomena. Here we report the observation of a correlated interlayer exciton insulator in a double-layer heterostructure…

VO2 features concomitant structural and metal-insulator transitions. This poses a challenge for understanding the underlying mechanism: is the transition triggered by a structural or by an electronic instability? The two scenarios are…

We study the effect of correlation on the Bragg reflection in the 3D electron gas, the 1D Luttinger liquid, and the 1D Hubbard model in an alternating periodic potential at half-filling. In the last system, we suggest a…

Using ab initio dynamical mean-field theory we explore the electronic and magnetic states of layered Li$_x$MnO$_2$ as a function of $x$, the state of charge. Constructing real-space Wannier projections of Kohn-Sham orbitals based on the…

The optical response functions and band structures of LiCoO$_2$ are studied at different levels of approximation, from density functional theory (DFT) in the generalized gradient approximation (GGA) to quasiparticle self-consistent QS$GW$…

The electron-phonon interaction causes thermal and zero-point motion shifts of electron quasiparticle (QP) energies $\epsilon_k(T)$. Other consequences of interactions, visible in angle-resolved photoemission spectroscopy (ARPES)…