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In addition to the gauge charges, a new charge degree of freedom is found in the deconfined phase in the lattice Ising gauge theory. While applying to the hydrogen-bonded ferroelectrics, the new charge is essentially the electric charge,…
Transition metal dichalcogenides offer unprecedented versatility to engineer 2D materials with tailored properties to explore novel structural and electronic phase transitions. In this work, we present the atomic-scale evolution of the…
We introduce a model that accounts for the bipolar resistive switching phenomenom observed in transition metal oxides. It qualitatively describes the electric field-enhanced migration of oxygen vacancies at the nano-scale. The numerical…
Manipulating materials properties far from equilibrium recently garnered significant attention, with experimental emphasis on transient melting, enhancement, or induction of electronic order. A more tantalizing aspect of the matter-light…
Three charge-ordering lanthanum nickelates La2-xAxNiO4, substituted with specific amounts of A = Sr, Ca, and Ba to achieve commensurate charge order, are investigated using broadband dielectric spectroscopy up to GHz frequencies. The…
We consider single band of conduction electrons interacting with displacements of the transitional ions. In the classical regime strong enough coupling transforms the harmonic elastic energy for an ion to the one of the well with two deep…
Transition metal dichalcogenides (TMDs) are known to have a wide variety of magnetic structures by hosting other transition metal atoms in the van der Waals gaps. To understand the chemical trend of the magnetic properties of the…
Despite being usually considered two competing phenomena, charge-density-wave and superconductivity coexist in few systems, the most emblematic one being the transition metal dichalcogenide 2H-NbSe$_2$. This unusual condition is responsible…
We investigate the charge density distribution in titanium dioxide, molecular titanium complexes and a variety of periodic titanium compounds using delocalization indices and Bader charge analysis. Our results are in agreement with previous…
Divergent carrier-density fluctuations equivalent to the critical opalescence of gas-liquid transitions emerge around a metal-insulator critical point at a finite temperature. In contrast to the gas-liquid transitions, however, the critical…
We study charge transport across the metal-insulator crossover in the half-filled two-dimensional Hubbard model, with particular emphasis on precision control. The dynamic current-current correlation function is obtained directly in the…
Strongly correlated metals close to the Mott transition display unusual transport regimes, together with large spectral weight transfers in optics and photoemission. We briefly review the theoretical understanding of these effects, based on…
We present a comprehensive first-principles study of the structural and elastic properties of 2H-MX$_2$ transition metal dichalcogenides (TMDs) (M = W, Mo, Ta, Nb; X = S, Se). Using density functional theory with various van der Waals…
Doping via electrostatic gating is a powerful and widely used technique to tune the electron densities in layered materials. The microscopic details of how these setups affect the layered material are, however, subtle and call for careful…
Around discontinuous (first-order) magnetic phase transitions the strong caloric response of materials to the application of small fields is widely studied for the development of solid-state refrigeration. Typically strong magnetostructural…
We study possible superconducting states in transition metal dichalcogenide (TMD) monolayers, assuming an on-site pairing potential that includes both intra- and inter-orbital terms. We find that if the mirror symmetry with respect to the…
The breakdown of the celebrated Fermi liquid theory in the strange metal phase is the central enigma of correlated quantum matter. Motivated by recent experiments reporting short-lived carriers, along with the ubiquitous observations of…
A detailed and systematic density-functional theory (DFT) study of a series of early transition-metal carbides (TMC's) in the NaCl structure is presented. The focus is on the trends in the electronic structure and nature of bonding, which…
Layered transition metal dichalcogenides (TMDs) offer many attractive features for next-generation low-dimensional device geometries. Due to the practical and fabrication challenges related to in situ methods, the atomistic dynamics that…
Material properties depend sensitively on picometer scale atomic displacements introduced by local chemical fluctuations. Direct real-space, high spatial-resolution measurements of this compositional variation and corresponding distortion…