State-of-the-art generalized gradient approximation (GGA) (PBE, OPBE, RPBE, OLYP, and HCTH), meta-GGA (VSXC and TPSS), and hybrid (B3LYP, B3LYP*, O3LYP, and PBE0) functionals are compared for the determination of the structure and the energetics of the D3 [Co(bpy)3](2+) complex in the (4)A2 and (4)E trigonal components of the high-spin (4)T1g([Formula: see text]  [Formula: see text] ) state and...

We present the detailed results of the investigation by X-ray diffraction of the photoinduced phase transition in the Tris(α-picolylamine)iron(II) Chloride-Ethanol complex. This system undergoes a two-steps spin transition between a high spin state at room temperature and a low spin state at low temperature. The intermediate phase consists of stripes of high spin and low spin molecules. The X-r...

our main objective is a better understanding of spin spin interaction of dinuclear copper(ii) complexes through  system. the synthesis and characterization of two new dinuclear copper(ii) complexes, based on the use of large, pyrole-containing macrocycles, the so called “ expanded porphyrins” , [cu2(macrocycle)]4+ is described. a chloroform solution spectrum of two complexes taken at room tem...

We studied the spin state dependence of the electrical conductivity of the spin crossover compound [Fe(Htrz)(2)(trz)](BF(4)) (Htrz = 1H-1,2,4-triazole) by means of dc electrical measurements. The low spin state is characterized by higher conductance and lower thermal activation energy of the conductivity, when compared to the high spin state.

We performed high-resolution spin- and angle-resolved photoemission spectroscopy studies of the electronic structure and the spin texture on the surface of Bi2Se3, a model TI. By tuning the photon energy, we found that the topological surface state is well separated from the bulk states in the vicinity of kz = Z plane of the bulk Brillouin zone. The spin-resolved measurements in that region ind...