Related papers: Pressure induced electronic transitions in Samariu…
Recent progress in understanding the electronic band topology and emergent topological properties encourage us to reconsider the band structure of well-known materials including elemental substances. Controlling such a band topology by…
The metal-insulator transition (MIT) in rare-earth nickelates exemplifies the intricate interplay between electronic correlations and lattice dynamics in quantum materials. This work focuses on SmNiO$_3$ as a prototypical system, employing…
The electronic property and magnetic susceptibility of Ce$_3$Pd$_3$Bi$_4$ were systemically investigated from 18 K to 290 K for varying values of cell-volume using dynamic mean-field theory coupled with density functional theory. By…
We revisit the pressure-induced metal-insulator-transition of solid hydrogen by means of variational quantum Monte Carlo simulations based on the antisymmetric shadow wave function. In order to facilitate studying the electronic structure…
Pressure not only provides a powerful way to tune the crystal structure of transition metal dichalcogenides (TMDCs) but also promotes the discovery of exotic electronic states and intriguing phenomena. Structural transitions from the…
We have studied the insulator-to-metal transition and crystal structure evolution under high pressure in the van der Waals compound CoPS$_3$ through $\textit{in-situ}$ electrical resistance, Hall resistance, magnetoresistance, X-ray…
Moir\'e superlattices formed in two-dimensional semiconductor heterobilayers provide a new realization of Hubbard model physics in which the number of electrons per effective atom can be tuned at will. We report on an exact diagonalization…
Electronic states under pressure exhibit unconventional spin and charge dynamics that provide a powerful route to uncover exotic phases in quantum materials. Here, we present the structural, magnetic, and electronic evolution of…
Among the complex many-body systems, the metal-insulator transition stands out as a cornerstone and a particularly fertile ground for scientific inquiry. The established models including Mott insulator, Anderson localization and Peierls…
The physics of manganites appears to be dominated by phase competition among ferromagnetic metallic and charge-ordered antiferromagnetic insulating states. Previous investigations (Burgy {\it et al.}, Phys. Rev. Lett. {\bf 87}, 277202…
Much effort has been made to modify the properties of transition metal dichalcogenide layers via their environment as a route to new functionalization. However, it remains a challenge to induce large electronic changes without chemically…
We study the effects of an orbital magnetic field on the Mott metal-insulator transition in the Hubbard-Hofstadter model. We demonstrate that sufficiently large magnetic fields induce a Mott insulator-to-metal phase transition supporting…
Layered transition-metal dichalcogenides (TMDs) host competing electronic states that can be tuned by external perturbations, providing a platform to explore the interplay between disorder, electronic structure, and quantum transport. Here…
Crystal structures of $\textrm{CLi}_4$ compounds are explored through \emph{ab} \emph{initio} evolutionary methodology. Phase transition from metal to semimetal and semiconductor, and eventually to insulator with increasing pressure are…
Under pressure, metals exhibit increasingly shorter interatomic distances. Intuitively, this response is expected to be accompanied by an increase in the widths of the valence and conduction bands and hence a more pronounced…
The quantum spin liquid candidate NaYbSe$_2$ was recently reported to exhibit a Mott transition under pressure. Superconductivity was observed in the high-pressure metallic phase, raising the question concerning its relation with the…
Small-twist-angle transition metal dichalcogenide (TMD) heterobilayers develop isolated flat moir\'e bands that are approximately described by triangular lattice generalized Hubbard models [PhysRevLett.121.026402]. In this article we…
Layered transition-metal dichalcogenides have emerged as exciting material systems with atomically thin geometries and unique electronic properties. Pressure is a powerful tool for continuously tuning their crystal and electronic structures…
We determine the electronic structure and phase stability of paramagnetic V$_2$O$_3$ at the Mott-Hubbard metal-insulator phase transition, by employing a combination of an ab initio method for calculating band structures with dynamical…
Based on ab initio calculations and metadynamics simulations, we predict that 2H-MoS$_2$, a layered insulator, will metallize under pressures in excess of 20-30 GPa. In the same pressure range, simulations and enthalpy optimization predict…