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In density functional theory, the SCAN (Strongly Constrained and Appropriately Normed) and r2SCAN functionals significantly improve over generalized gradient approximation functionals such as PBE (Perdew-Burke-Ernzerhof) in predicting…
The consequences of dynamical screening of Coulomb interaction among correlated electrons in realistic materials have not been widely considered before. In this letter we try to incorporate a frequency dependent Coulomb interaction into the…
The interplay between electronic correlations and topological protection may offer a rich avenue for discovering emergent quantum phenomena in condensed matter. However, electronic correlations have so far been little investigated in Weyl…
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…
The evolution of electron correlation in Sr$_{x}$Ca$_{1-x}$VO$_3$ has been studied using a combination of bulk-sensitive resonant soft x-ray emission spectroscopy (RXES), surface-sensitive photoemission spectroscopy (PES), and ab initio…
The ability to assemble layers of two-dimensional (2D) materials to form permutations of van der Waals heterostructures provides significant opportunities in materials design and synthesis. Interlayer interactions provide a path to new…
Interactions mediated by electron-phonon coupling are responsible for important cooperative phenomena in metals such as superconductivity and charge-density waves. The same interaction mechanisms produce strong collision rates in the normal…
The interplay among orbital-selective Mott physics, Hund's coupling, tunable structural motifs, and Kondo-like scattering establishes a compelling paradigm for understanding and engineering correlated multi-orbital systems, as vividly…
Spin-orbit coupling (SOC) plays an important role in determining the structural and electronic properties of recently proposed two-dimensional planar pentagonal materials. In this work, density functional theory calculations are employed to…
Two-dimensional (2D) WS2 films were deposited on SiO2 wafers, and the related interfacial properties were investigated by high-resolution x-ray photoelectron spectroscopy (XPS) and first-principles calculations. Using the direct (indirect)…
The electronic structure of high-quality van der Waals multiferroic CuCrP$_2$S6 crystals was investigated applying photoelectron spectroscopy methods in combination with DFT analysis. Using X-ray photoelectron and near-edge X-ray absorption…
Accurate modeling of transition metal-containing compounds is of great interest due to their wide-ranging and significant applications. These systems present several challenges from an electronic structure perspective, including significant…
The control of elastic and inelastic electron tunneling relies on materials with well defined interfaces. Van der Waals materials made of two-dimensional constituents form an ideal platform for such studies. Signatures of acoustic phonons…
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…
Strong electron-electron interaction can induce Mott insulating state, which is believed to host unusual correlated phenomena such as quantum spin liquid when quantum fluctuation dominates and unconventional superconductivity through…
The interplay of topology and superconductivity has become a subject of intense research in condensed matter physics for the pursuit of topologically non-trivial forms of superconducting pairing. An intrinsically normal-conducting material…
Bi2Se3 and Bi2Te3 are layered compounds of technological importance, being excellent thermoelectric materials as well as topological insulators. We report density functional theory calculations of the atomic, electronic and thermoelectric…
The interplay of Coulomb and electron-phonon interactions with thermal and quantum fluctuations facilitates rich phase diagrams in two-dimensional electron systems. Layered transition metal dichalcogenides hosting charge, excitonic, spin…
Iron-based superconductors have been found to exhibit an intimate interplay of orbital, spin, and lattice degrees of freedom, dramatically affecting their low-energy electronic properties, including superconductivity. Albeit the precise…
We investigated optical spectra of quasi-two-dimensional multi-band Ca$% _{2-x} $Sr$_{x}$RuO$_{4}$ systems. The extended Drude model analysis on the ab-plane optical conductivity spectra indicates that the effective mass should be enhanced…