Related papers: Correlated electronic structure and optical respon…
The electronic structure of the rare-earth mononitrides LnN (where Ln=rare-earth), which are promising materials for future spintronics applications, is difficult to resolve experimentally due to a strong influence of defects on their…
In rare-earth semiconductors, wide ligand $p$ and rare-earth 5$d$ bands coexist with localized, partially filled 4$f$ shells. A simultaneous description for both extended and localized states represents a significant challenge for…
We demonstrate that a theoretical framework fully incorporating intra-atomic correlations and multiplet structure of the localized 4f states is required in order to capture the essential physics of rare-earth semiconductors and semimetals.…
The rare-earth nitride ferromagnetic semiconductors owe their varying magnetic properties to the progressive filling of 4f shell across the series. Recent electrical transport measurements on samarium nitride, including the observation of…
We theoretically investigate the electronic and magneto-optical properties of rectangular, hexangular, and triangular monolayer phosphorene quantum dots (MPQDs) utilizing the tight-binding method. The electronic states, density of states,…
Correlated oxide heterostructures pose a challenging problem in condensed matter research due to their structural complexity interweaved with demanding electron states beyond the effective single-particle picture. By exploring the…
We revisit the formulations and simulations of angular distributions in polarization-dependent core-level photoemission spectra of strongly correlated electron systems, in order to explain the recently discovered linear dichroism (LD) in…
The theoretical understanding of emergent phenomena in quantum materials is one of the greatest challenges in condensed matter physics. In contrast to simple materials such as noble metals and semiconductors, macroscopic properties of…
We explore the combined impact of sulfur vacancies and electronic interactions on the optical properties of monolayer MoS$_2$. First, we present a generalized Anderson-Hubbard Hamiltonian that accounts for both randomly distributed sulfur…
Both the basic electronic structure of tetraborides, and the changes across the lanthanide series in $R$B$_4$ ($R$ = rare earth) compounds, are studied using the correlated band theory LDA+U method in the all-electron Full Potential Local…
Compounds with intermediate-size transition metals such as Fe or Mn are close to the transition between charge-transfer systems and Mott-Hubbard systems. We study the optical conductivity \sigma(\omega) of insulating layered LaSrFeO_4 in…
Photochemical reactions on semiconductors are anisotropic, since they occur with different rates on surfaces of different orientation. Understanding the origin of this anisotropy is crucial to engineering more efficient photocatalysts. In…
Opening of a gap in the low-energy excitations spectrum affects the power-law singularity in the photon absorption spectrum $A(\Omega)$. In the normal state, the singularity, $A(\Omega)\propto [D/(\Omega-\Omega_{\rm th})]^\alpha$, is…
The development of multifunctional devices calls for the discovery of new layered materials with novel electronic properties. f-electron systems naturally host a rich set of competing and intertwining phases owning to the presence of strong…
Lanthanide (Ln) based LnSbTe materials have garnered significant attention due to rich interplay of long range magnetic ordering and topological properties, driven by unique crystalline symmetry, 4f electron interactions, and pronounced…
We study Fermi edge singularities in photo-absorption spectra of generic mesoscopic systems such as quantum dots or nanoparticles. We predict deviations from macroscopic-metallic behavior and propose experimental setups for the observation…
The optical absorption of a single spherical semiconductor quantum dot in an electrical field is studied taking into account the nonlocal coupling between the field of the light and the polarizability of the semiconductor. These nonlocal…
The ground-state 4f fine-structure levels in the intrinsic optical transition gaps between the 2p and 5d orbitals of lanthanide sesquioxides (Ln2O3, Ln=La...Lu) were calculated by a two-way crossover search for the U parameters for DFT+U…
We argue that the experimentally easily accessible optical absorption spectrum can often be used to distinguish between a random alloy phase and a stoichiometrically equivalent core/shell realization of ensembles of monodisperse colloidal…
The frequency-dependent conductivity is studied for the one-dimensional Hubbard model, using a selection rule, the Bethe ansatz, and symmetries associated with conservation laws. For densities where the system is metallic the absorption…