相关论文: Understanding the mechanism stabilizing intermedia…
Fe(II)-porphyrins (FeP) play an important role in many reactions relevant to material science and biological processes, due to their closely lying spin states. However, this small energetic separation also makes it challenging to establish…
The relative stability of the singlet, triplet, and quintet spin states of Iron(II) porphyrin (FeP) represents a challenging problem for electronic structure methods. While it is currently accepted that the ground state is a triplet,…
A proper theoretical description of electronic structure of the 3d orbitals in the metal centers of functional metalorganics is a challenging problem. In this letter, we apply density functional theory and an exact diagonalization method in…
This dissertation studies spin squeezing, entanglement and decoherence in large ensembles of cold, trapped alkali atoms with hyperfine spin f interacting with optical fields. Restricting the state of each atom to a qutrit embedded in the…
One of the key factors behind the rapid evolution of molecular spintronics is the efficient realization of spin manipulation of organic molecules with a magnetic center. The spin state of such molecules may depend crucially on the…
By performing accurate ab-initio density functional theory calculations, we study the role of $4f$ electrons in stabilizing the magnetic-field-induced ferroelectric state of DyFeO$_{3}$. We confirm that the ferroelectric polarization is…
The photoinduced switching of Fe(II)-based spin-crossover complexes from singlet to quintet takes place at ultrafast time scales. This a priori spin-forbidden transition triggered numerous time-resolved experiments of solvated samples to…
An ab initio study of the electronic and spin configuration for the iron ion in the active center of the human hemoglobin molecule is presented. It is well known that the iron ion, being surrounded by the porphyrin ring and the ligands,…
We present a simultaneous investigation of coherent spin dynamics in both localized and itinerant carriers in Fe/GaAs heterostructures using ultrafast and spin-resolved pump-probe spectroscopy. We find that for excitation densities that…
We present how optical coherent population trapping (CPT) of the spin of localized semiconductor electrons stabilizes the surrounding nuclear spin bath via the hyperfine interaction, resulting in a state which is more ordered than the…
A previously proposed non-canonical coupled-perturbed Kohn-Sham density functional theory (KS-DFT)/Hartree-Fock (HF) treatment for spin-orbit coupling is here generalized to infinite periodic systems. The scalar-relativistic periodic…
Dipolar spin ensembles with random spin positions attract much attention currently because they help to understand decoherence as it occurs in solid state quantum bits in contact with spin baths. Also, these ensembles are systems which may…
The control of discrete quantum states in solids and their use for quantum information processing is complicated by the lack of a detailed understanding of the mechanisms responsible for qubit decoherences. For spin qubits in semiconductor…
A spin decoherence mechanism is proposed for localized electrons. The irregular phonon phase disturbances originated from phonon relaxation can influence electron spin precession with a net effect of spin phase decay. A quantitative…
The controlled and reversible interconversion between the free-base and the doubly dehydrogenated form of a 5,10,15,20-tetra(p-hydroxyphenyl)porphyrin molecule in an ordered array is demonstrated. This is achieved through voltage pulses by…
We analyze a model of itinerant electrons interacting through a quadrupole density-density repulsion in three dimensions. At the mean field level, the interaction drives a continuous Pomeranchuk instability towards $d$-wave, spin-triplet…
We report on a 59Co NMR investigation of the trigonal cobaltate Ca3Co2O6 carried out on a single crystal, providing precise determinations of the electric field gradient and chemical shift tensors, and of the internal magnetic fields at the…
Molecular spin qubits are promising candidates for quantum technologies, but their performance is limited by decoherence arising from diverse mechanisms. The complexity of the environment makes it challenging to identify the main source of…
Polarization induced spin switching of atoms in magnetic materials opens for possibilities to design and develop advanced spintronic devices, in particular, storage devices where the magnetic state can be controlled by an electric field. We…
After a sudden quench from the disordered high-temperature $T_0\to\infty$ phase to a final temperature below the critical point $T_F \ll T_c$, the non-conserved order parameter dynamics of the two-dimensional ferromagnetic Ising model on a…