We address the nature of the Mott transition in the Hubbard model at half-filling using cluster dynamical mean field theory (DMFT). We compare cluster-DMFT results with those of single-site DMFT. We show that inclusion of the short-range correlations on top of the on-site correlations does not change the order of the transition between the paramagnetic metal and the paramagnetic Mott insulator,...

At temperatures below 600 K, the isotherms of hydrogen absorption by Pd exhibit hysteresis loops related to first-order phase transition or, more specifically, separation a diluted and hydride. According experiments, addition even small amount second metal, e.g. Au or Ta, can appreciably suppress hysteresis. This interesting effect is important in various applications, e.g., context fabrication...

The bonding in monomeric and dimeric molecular compounds of Cr, Mo, W and U is explored using the Quantum Theory of Atoms-in-Molecules (QTAIM). The metal-ligand and metal-metal bond critical point properties ρb, ∇(2)ρb and Hb, and also the bond delocalisation indices δ(A, B), are correlated with the data from previous Ziegler-Rauk energy decomposition studies of the same systems. For M2X6 (M = ...

We study electronic, charge, and magnetic properties of twisted bilayer graphene with fillings $2\ensuremath{\le}n\ensuremath{\le}6$ per moire unit cell within the recently introduced formulation extended dynamical mean-field theory for two-sublattice systems. use previously obtained hopping parameters between states, described by Wannier functions, centered at lattice spots AB BA stacking, lon...

dry and wet atmospheric depositions as well as urban surface soil samples were collected in eight different land use zones (during 2010) of the most important and largest industrial city, southwest iran for determining cadmium, chromium, lead and zinc. the average of cd, cr, pb and zn concentrations in the study area for wet precipitation were 17.8 μg/l, 49.97 μg/l, 2.31 μg/l, and 0.53 μg/l, re...

The present work details the analysis of heavy-metal and metalloid concentrations in exoskeleton, gill, hepatopancreas, and abdominal muscle tissues of 60 crayfish (Astacus leptodactylus) specimens collected from Lake Hirfanlı, a dam lake located in Kırşehir (Turkey) with a low metal-contamination profile. Concentrations of 11 metals (aluminum [Al], chromium [Cd], manganese [Mn], cobalt [Co], n...