Related papers: Dynamic electronic correlation effects in NbO$_2$ …
Transition metal oxides such as vanadium dioxide (VO$_2$), niobium dioxide (NbO$_2$), and titanium sesquioxide (Ti$_2$O$_3$) are known to undergo a temperature-dependent metal-insulator transition (MIT) in conjunction with a structural…
This study investigates methods for controlling the physical properties of the intrinsic magnetic topological insulator MnBi$_2$Te$_4$ (MBT) by substituting Mn with Pb in Mn$_{1-x}$Pb$_x$Bi$_2$Te$_4$ (MPBT) solid solutions. This…
Van der Waals heterostructures have recently garnered interest for application in high-performance photovoltaic materials. Consequently, understanding the basic electronic characteristics of these heterostructures is important for their…
Synchrotron X-ray total scattering studies of structural changes in rutile VO2 at the metal-insulator transition temperature of 340 K reveal that monoclinic and tetragonal phases of VO2 coexist in equilibrium, as expected for a first-order…
Metal-insulator (MI) transitions in correlated electron systems have long been a central and controversial issue in material science. Vanadium dioxide (VO2) exhibits a first-order MI transition at 340 K. For more than half a century, it has…
Recent theory and experiment have revealed that strong spin-orbit coupling can have dramatic qualitative effects on the band structure of weakly interacting solids. Indeed, it leads to a distinct phase of matter, the topological band…
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…
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…
The demonstration of superconductivity in nickelate analogues of high $T_c$ cuprates provides new perspectives on the physics of correlated electron materials. The degree to which the nickelate electronic structure is similar to that of…
We investigate the electronic structure at the surface of the correlated oxide Ca$_3$Ru$_2$O$_7$, a low-symmetry ruthenate oxide which hosts an unconventional polar-metal phase. From a combination of angle-resolved photoemission…
Electronic correlation and reconstruction are two important factors that play a critical role in shaping the magnetic and electronic properties of correlated low-dimensional systems. Here, we report a competition between the electronic…
We investigated the inhomogeneous electronic properties at the surface and interior of VO_{2} thin films that exhibit a strong first-order metal-insulator transition (MIT). Using the crystal structural change that accompanies a VO_{2} MIT,…
Using the recently developed N-th order muffin-tin orbital-based downfolding technique in combination with the Dynamical Mean Field theory, we investigate the electronic properties of the much discussed Mott insulator TiOCl in the…
Density functional theory and molecular dynamics simulations have been used to optimize the structure of nanowires of SiO2. The starting structures were based on b-cristobalite, orthotridymite, b-tridymite, and rutile crystals. The analysis…
We investigate the role of electron correlation in the electronic structure of honeycomb lattice Li$_2$RuO$_3$ using photoemission spectroscopy and band structure calculations. Monoclinic Li$_2$RuO$_3$ having Ru network as honeycomb lattice…
We investigated optical absorption coefficient spectra of an epitaxial VO2 film in wide photon energy (0.5 - 5.0 eV) and temperature (100 - 380 K) regions. In its insulating phase, we observed two d-d transition peaks around 1.3 eV and 2.7…
The electronic, thermal and optical properties of a monolayer BeO with Boron (B) and Nitrogen (N) co-dopant atoms are studied by means of a density functional theory computation. Our calculations reveal that BeO with BN-codopant atoms can…
We develop a procedure to determine the portion of exact Hartree-Fock exchange interaction contained in a hybrid density functional to treat the range of electronic correlation governing the physics of a system as a function of a…
VO2 is renowned for its electric transition from an insulating monoclinic (M1) phase characterized by V-V dimerized structures, to a metallic rutile (R) phase above 340 Kelvin. This transition is accompanied by a magnetic change: the M1…
Here we present a study of the entanglement in the electronic structure of the late transition metal monoxides - MnO, FeO, CoO, and NiO - obtained by means of density-functional theory in the local density approximation combined with…