相关论文: Non-collinear first-principles studies of the spin…
Frustrated triangular molecular magnets are a very important class of magnetic molecules since the absence of inversion symmetry allows an external electric field to couple directly with the spin chirality that characterizes their ground…
Molecular nanomagnets show clear signatures of coherent behavior and have a wide variety of effective low-energy spin Hamiltonians suitable for encoding qubits and implementing spin-based quantum information processing. At the nanoscale,…
We study the triangular antiferromagnet Cu$_3$ in external electric fields, using symmetry group arguments and a Hubbard model approach. We identify a spin-electric coupling caused by an interplay between spin exchange, spin-orbit…
The ground state of frustrated (antiferromagnetic) triangular molecular magnets is characterized by two total-spin $S =1/2$ doublets with opposite chirality. According to a group theory analysis [M. Trif \textit{et al.}, Phys. Rev. Lett.…
We report on a study of the electronic and magnetic properties of the triangular antiferromagnetic $\{Cu_3\}$ single-molecule magnet, based on spin density functional theory. Our calculations show that the low-energy magnetic properties are…
In this work, we generalize the local spin analysis of Clark and Davidson [J. Chem. Phys. 115(16), 7382 (2001)] for the partitioning of the expectation value of the molecular spin square operator, $\langle S^2 \rangle$, into atomic…
We introduce an efficient finite-element approach for large-scale real-space pseudopotential density functional theory (DFT) calculations incorporating noncollinear magnetism and spin-orbit coupling. The approach, implemented within the…
Coherent nonlinear tripartite interactions are critical for advancing quantum simulation and information processing in hybrid quantum systems, yet they remain experimentally challenging and still evade comprehensive exploration. Here, we…
Coherent control of individual molecular spins in nano-devices is a pivotal prerequisite for fulfilling the potential promised by molecular spintronics. By applying electric field pulses during time-resolved electron spin resonance…
An accurate description of the two-electron density, crucial for magnetic coupling in spin systems, provides in general a major challenge for density functional theory calculations. It affects, e.g., the calculated zero-field splitting…
The interaction between electronic and nuclear spins in the presence of external magnetic fields can be described by a spin Hamiltonian, with parameters obtained from first principles, electronic structure calculations. We describe an…
We have investigated magnetoelectric coupling in the single-molecule magnet $\mathrm{Mn}_{4}\mathrm{Te}_{4}(\mathrm{P}\mathrm{Et}_{3})_{4}$ with tetrahedral spin frustration. Our density functional studies found that an electric dipole…
We present a new approach based on the static density functional theory (DFT) to describe paramagentic MnO, which is a representative paramagnetic Mott insulator. We appended the spin noncollinearity and the canonical ensemble to the…
Exploration of nontrivial magnetic states induced by strong spin-orbit interaction is a central topic of frustrated magnetism. Extensive studies are concentrated on rare-earth-based magnets and 4d/5d transition metal compounds, which are…
A combined experimental, using X-ray Magnetic Circular Dichroism and theoretical investigation, using full-potential Korringa-Kohn-Rostoker (KKR) Green function method, is carried out to study the spin structure of small magnetic Cr…
The chiral $Fe_3O(NC_5H_5)_3(O_2CC_6H_5)_6$ molecular cation, with C$_3$ symmetry, is composed of three six-fold coordinated spin-carrying Fe$^{3+}$ cations that form a perfect equilateral triangle. Experimental reports demonstrating the…
A cluster composed of a few magnetic atoms assembled on the surface of a nonmagnetic substrate is one suitable realization of a bit for future concepts of spin-based information technology. The prevalent approach to achieve magnetic…
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…
We present systematic quantitative description of the magnetoconductance of the split-gate quantum wires. Accounting for the exchange and correlation interactions within the spin density function theory (DFT) leads to the lifting of the…
The magnetic properties of the triangular magnet CeMgAl$_{11}$O$_{19}$ were investigated by magnetization and specific heat measurements down to $T=0.03\,$K on single crystals grown by the floating zone method. The formation of effective…