Maximally localized generalized Wannier functions for composite energy bands
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Superconductivity in F-doped LaFeAsO, Tc= 26 K was first reported by Kamihara et al in 2008. Following that, more iron-based superconductors, e.g., (Ba,K)Fe2As2, LiFeAs, and Fe1+yTe1-xSex were discovered. The new class of high Tc superconductors have attra ...
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The triple-chlorido-bridged heterodimetallic dinuclear complex [(dibenzo-18-crown-6)K(m-Cl)3Ru(h6-p-cymene)] contg. an (h6-arene)RuII fragment and a Group 1 metal crown ether fragment was synthesized and characterized by spectroscopy and X-ray crystallog. ...
A series of mono-, di-, and trinuclear organometallic alkynyl phosphane gold(I) complexes contg. the stable and water-sol. PTA and DAPTA ligands have been synthesized and characterized. The solid-state structure of one of these compds. was also established ...
We present wannier90, a program for calculating maximally-localised Wannier functions (MLWF) from a set of Bloch energy bands that may or may not be attached to or mixed with other bands. The formalism works by minimising the total spread of the MLWF in re ...
Starting from a single band Hubbard model in the Wannier function basis, we revisit the problem of the ligand contribution to exchange and derive explicit formulas for the exchange integrals in metal oxide compounds in terms of atomic parameters that can b ...
The exponential localization of Wannier functions in two or three dimensions is proven for all insulators that display time-reversal symmetry, settling a long-standing conjecture. Our proof relies on the equivalence between the existence of analytic quasi- ...
The two known Me- and allyl-substituted 1H-imidazol-3-ium bromides 1 and 2, respectively, were converted to the corresponding BF4- and BPh4- salts 3-6 (Scheme 1). Compounds 3 and 4 were liquids at ambient temperature. Reaction of 1 or 2 with [PdCl2] afford ...
Reaction of 1,1'-bis(diphenylphosphino)binaphthol (BINAPO, 1) with [RuCl2(η6-arene)]2 in methanol leads to dinuclear BINAPO-bridged Ru compounds [{RuCl2(η6-p-cymene)}2-(μ-BINAPO)], 2a, in ne ...