In the scientific description of unconventional transport properties of oxides (spin-dependent transport, superconductivity etc.), the spin-state degree of freedom plays a fundamental role. Because of this, temperature- or magnetic field-induced spin-state transitions are in the focus of solid-state physics. Cobaltites, e.g. LaCoO3, are prominent examples showing these spin transitions. However...

The perovskite oxide LaCoO3 has been studied over the last few decades primarily due to its two transitions, namely the transition from a nonmagnetic insulating state to semiconducting one at 80 K and the transition from semiconducting state to metallic phase above 500 K. While the transition at 80 K is believed to be due to a change in the Co 3+ -ion spin state from a low spin (t 6 2g e 0 g S=...

Using the Becke-3-LYP functional, we have performed band structure calculations on the high temperature superconductor parent compound, La2CuO4. For the restricted spin paramagnetic case (ρ↑ = ρ↓), the B3LYP band structure agrees well with the standard LDA band structure. It has a metallic ground state with a single Cu x−y/O pσ band crossing the Fermi level. For the unrestricted spin case (ρ↑ 6...

The spin crossover complexes [Fe[H(2)B(pz)(2)](2)L]([H(2)B(pz)(2)](-)= dihydrobis(pyrazolyl)borate, L = 2,2[prime or minute]-bipyridine (1), bipy and 1,10-phenanthroline, phen (2)) undergo both thermal and light induced spin crossover, but the structure of the low spin and light induced high spin states for are different from that of the thermally induced high spin state and from those of.

Spin liquid states for the spin-1/2 antiferromagnetic Heisenberg model on a hyperkagome lattice are studied. We classify and study flux states according to symmetries. Applying this model to Na4Ir3O8, we propose that the high temperature state may be described by a spinon Fermi surface, which forms a paired state with line nodes below 20 K. The possible mixed spin singlet and spin triplet pairi...

The synthesis of 4-methyl-2,6-di(pyrazol-1-yl)pyridine (L) and four salts of [FeL2]X2 (X(-) = BF4(-), 1; X(-) = ClO4(-), 2; X(-) = PF6(-), 3; X(-) = CF3SO3(-), 4) are reported. Powder samples of 1 and 2 both exhibit abrupt, hysteretic spin-state transitions on cooling, with T1/2↓ = 204 and T1/2↑ = 209 K (1), and T1/2↓ = 175 and T1/2↑ = 193 K (2). The 18 K thermal hysteresis loop for 2 is unusua...

In this study, we perform steady-state and time-resolved X-ray absorption spectroscopy (XAS) on the iron K-edge of [Fe(tren(py)3)](PF6)2 dissolved in acetonitrile solution. Static XAS measurements on the low-spin parent compound and its high-spin analogue, [Fe(tren(6-Me-py)3)](PF6)2, reveal distinct spectroscopic signatures for the two spin states in the X-ray absorption near-edge structure (XA...

Using the Becke-3-LYP functional, we have performed band structure calculations on the high temperature superconductor parent compound, La2CuO4. Under the restricted spin formalism (ρ↑ = ρ↓), the R-B3LYP band structure agrees well with the standard LDA band structure. It is metallic with a single Cu x − y/O pσ band crossing the Fermi level. Under the unrestricted spin formalism (ρ↑ 6= ρ↓), the ...

Spin impurities in diamond have emerged as a promising building block in a wide range of solid-state-based quantum technologies. The negatively charged silicon-vacancy centre combines the advantages of its high-quality photonic properties with a ground-state electronic spin, which can be read out optically. However, for this spin to be operational as a quantum bit, full quantum control is essen...

The coherent transport properties of a device, constructed by sandwiching a Mn6 single-molecule magnet between two gold surfaces, are studied theoretically by using the non-equilibrium Green's function approach combined with density functional theory. Two spin states of such Mn6 complexes are explored, namely the ferromagnetically coupled configuration of the six Mn(III) cations, leading to the...