Related papers: Effective band-structure in the insulating phase v…
We extend density matrix embedding theory to periodic systems, resulting in an electronic band structure method for solid-state materials. The electron correlation can be captured by means of a local impurity model using various choices of…
We study the structural and electronic properties of phase III of solid hydrogen using accurate many-electron theories and compare to state-of-the-art experimental findings. The atomic structures of phase III modelled by C2/c-24 crystals…
We investigate atomic and electronic structures of monolayer 1T-TaSe2 using density functional theory calculations. Monolayers of 1T-TaSe2 were recently grown on graphene substrates and suggested as an intriguing Mott insulator [Nat. Phys.…
The last decade has seen a large increase in the number of electronic-structure calculations that involve adding a Hubbard term to the local density approximation band-structure Hamiltonian. The Hubbard term is then solved either at the…
Vanadium dioxide (VO$_2$) is central in the study of ultrafast photoinduced insulator-to-metal phase transitions in strongly correlated materials, and a primary candidate for next-generation light-driven devices. However, the physical…
Motivated by recent experiments realizing correlated phenomena and superconductivity in 2D van der Waals devices, we consider the general problem of whether correlation effects may be enhanced by modifying band structure while keeping a…
We demonstrate theoretically that the electronic ground state of the potassium-covered Si(111)-B surface is a Mott insulator, explicitly contradicting band theory but in good agreement with recent experiments. We determine the physical…
The development of advanced materials with high specific energy is crucial for enabling sustainable energy storage solutions, particularly in applications such as lithium-air batteries. Lithium peroxide (Li$_{2}$O$_{2}$) is a key discharge…
The topological properties of the bulk band structure of a three-dimensional topological insulator (TI) manifest themselves in the form of metallic surface states. In this paper, we propose a probe which directly couples to an exotic…
We develop a theory for the analytic computation of the free energy of band insulators in the presence of a uniform and constant electric field. The two key ingredients are a perturbation-like expression of the Wannier-Stark energy spectrum…
Multi-configurational approaches yield universal wave function parameterizations that can qualitatively well describe electronic structures along reaction pathways. For quantitative results, multi-reference perturbation theory is required…
We show that the inclusion of nonlocal correlation effects in a variational wave function for the ground state of a topological Anderson lattice Hamiltonian is capable of describing both topologically trivial insulating phases and…
A common method of adjusting the metal-insulator transition temperature of M$_{1}$ VO$_{2}$ is via disruption of the Peierls pairing by doping, or inputting stress or strain. However, since adding even small amounts of dopants will change…
This article reports a comparative study of bulk and surface properties in the transition metal dichalcogenide 1T-TaS$_2$. When heating the sample, the surface displays an intermediate insulating phase that persists for $\sim 10$ K on top…
First-principles calculations reveal an unusual electronic state (dubbed as half excitonic insulator) in monolayer 1T-MX2 (M = Co, Ni and X = Cl, Br). Its one spin channel has a many-body ground state due to excitonic instability, while the…
The exact diagonalization and the variational cluster approximation (VCA) are used to study the nature of a novel Mott insulator induced by a strong spin-orbit coupling for a two-dimensional three-band Hubbard model consisting of the…
Some Kondo insulators are expected to possess topologically protected surface states with linear Dirac spectrum, the topological Kondo insulators. Because the bulk states of these systems typically have heavy effective electron masses, the…
A system of strongly interacting fermions in a solid state is discussed. A structure of singlet and triplet coupled 2-particle states and their excitation spectra are investigated. It is shown that an account of intersite fermion…
Solid state physics deals with systems composed of atoms with strongly bound electrons. The tunneling probability of each electron is determined by interactions that typically extend to neighboring sites, as their corresponding wave…
Orbital-selective many-body effects, in which electrons occupying different orbitals experience distinct interaction strengths, play a crucial role in correlated multiorbital materials. However, these effects usually manifest in a complex…