We propose a continuum representation of the dynamical mean field theory, in which we were able to derive an exact overlap between the dynamical mean field theory and band structure methods, such as the density functional theory; double counting. The implementation of this exact double counting shows improved agreement between the theory and experiment in several correlated solids, such as the ...

Orbital degrees of freedom shape many of the properties of a wide class of Mott insulating, transition metal oxides with partially filled 3d shells. Here we study orbital ordering transitions in systems where a single electron occupies the e(g) orbital doublet and the spatially highly anisotropic orbital interactions can be captured by an orbital-only model, often called the 120° model. Our ana...

Using determinantal quantum Monte Carlo, we compute the properties of a lattice model with spin [Formula: see text] itinerant electrons tuned through a quantum phase transition to an Ising nematic phase. The nematic fluctuations induce superconductivity with a broad dome in the superconducting [Formula: see text] enclosing the nematic quantum critical point. For temperatures above [Formula: see...

Transition metal disulfides have been attracting significant attentions in recent years. There are extensive applications of transition metal disulfides, especially on gas sensing applications, due to their large specific surface-to-volume ratios, high sensitivity to adsorption of gas molecules and tunable surface functionality depending on the decoration species or functional groups. However, ...

24 Naturally-occurring mackinawite (tetragonal FeS) with incorporated transition metals 25 is an important precursor to the formation of metal sulfides in ore deposits, but experimental 26 results have not been sufficient to establish clear trends in the structure and stability of the 27 transition-metal-enriched mineral. Using density functional theory with dispersion 28 corrections, we report...

We present ab initio calculations (generalized valence bond plus configuration interaction, using relativistic effective core potentials) on the monopositive diatomic metal hydride ions of the third transition-metal series ( H M + through HgH+ plus BaH+ and LaH+). We analyze the trends in bond energies, equilibrium geometries, bond character, and excitation energies in terms of ( 1 ) the atomic...

Besides x-ray fluorescence (XRF) and transition electron microscopy (TEM), 3-dimensional focused ion beam (3D-FIB) combined with scanning electron microscopy (SEM) is an additional method to investigate the transition metal distribution in crystalline silicon material leading to additional information on the 3D shape, size and distribution of precipitates. The 3D-FIB method has been used to inv...