Electronic and vibrational properties of the two-dimensional Mott insulatorV0.9PS3under pressure

Raman and first-principles study of the pressure-induced Mott-insulator to metal transition in bulk FePS3

“…The first transition pressure P C1 is consistent with recent XRD measurements (~ 4 GPa) [4], and it can be attributed to a change in the crystal angle β from ~ 107 • to ~ 90 • , and a change in the atomic stacking of the iron and phosphorus atoms in the layer along the c* axis with higher inter-planar atomic coordination. Similar changes in the vibrational modes were also reported for V 0.9 PS 3 at ~ 12 GPa, which leads to an insulator to metal transition [44]. We note that the L 1 mode remained a single peak throughout the LP and HP-I phases, thereby indicating the absence of any AFM ordering at room temperature [20].…”

Tuning dimensionality in van-der-Waals antiferromagnetic Mott insulatorsTMPS3

“…As pressure can be continuously and controllably varied, it forms a finer and cleaner tuning parameter than chemical doping or thickness control. In the following sections we outline and discuss our recent results from measurements of structure, optical properties and electrical transport in diamond anvil pressure cells, as described in [51][52][53][54].…”

Reductive Adsorption of Atmospheric Oxidized Mercury on Ice: Insights from Density Functional Calculations

“…DFT has been used in many studies to complement experimental investigations of environmentally important materials: for example, the surface adsorption behavior, − the metal intercalation tendency into clay minerals, , the electronic structure of high-pressure minerals, − and electronic transition spectroscopy (X-ray Raman scattering, X-ray absorption, optical properties, etc. ). ,,− We established detailed calculation conditions by referring to these previous studies with suitable adjustments (see also Section 2 in the Supporting Information).…”