相关论文: Electron Spectroscopy and Density-Functional Study…
We consider electrical transport through molecules with Heisenberg-coupled spins arranged in a ring structure in the presence of an easy-axis anisotropy. The molecules are coupled to two metallic leads and a gate. In the charged state of…
The electronic energy structures and magnetic properties of iron-based compounds with group VI elements (FeTe, BiFeO$_3$, SrFe$_{12}$O$_{19}$ and SrCoTiFe$_{10}$O$_{19}$) are studied using the density functional theory (DFT) methods.…
Epitaxial FeRh(100) films (CsCl structure, $\sim 10\ ML\ $ thick), prepared {\it in-situ} on a W(100) single crystal substrate, have been investigated via valence band and core level photoemission. The presence of the temperature-induced,…
Angle resolved photoemission spectroscopy (ARPES) reveals the features of the electronic structure of quasi-two-dimensional crystals, which are crucial for the formation of spin and charge ordering and determine the mechanisms of…
The molecular electric dipole, quadrupole and octupole moments of a selected set of 21 spin-compensated molecules are determined employing the extended version of the Piris natural orbital functional 6 (PNOF6), using the triple-$\zeta$…
Ferrimagnetic alloys are extensively studied for their unique magnetic properties leading to possible applications in perpendicular magnetic recording, due to their deterministic ultrafast switching and heat assisted magnetic recording…
Electron Spin Resonance-Scanning Tunneling Microscopy (ESR-STM) of C60 radical ion on graphene is a first demonstration on radical ions. ESR-STM signal at g=2.00 was measured in accordance with macroscopic ESR of fullerene radical ion. The…
We have used single crystal X-ray diffraction methods to establish the crystal structures of a compound in the Pd-Mn-Si system and in the Pd-Mn-Ge system. The title compounds have structures related to the Fe$_2$P structure type and are…
The ferroelectricity of the spiral magnets LiCu2O2 and LiCuVO4 was examined by calculating the electric polarizations of their spin spiral states on the basis of density functional theory with spin-orbit coupling. Our work unambiguously…
Octahedral Fe$^{2+}$ molecules are particularly interesting as they often exhibit a spin-crossover transition. In spite of the many efforts aimed at assessing the performances of density functional theory for such systems, an…
Individual magnetic molecules are promising building blocks for quantum technologies because of their chemical tunability, nanoscale dimensions, and ability to self-assemble into ordered arrays. However, harnessing their properties in…
Semiconductor quantum wells can be considered as an example of artificial atoms. Following the ideas used in the effective-mass theory, one can describe electron states in the quantum-well structure based on the Schrodinger-like equation…
The synthesis of molecular magnets has undergone rapid progress in recent years. Each of the identical molecular units can contain as few as two and up to several dozens of paramagnetic ions (spins). Although these materials appear as…
Control of individual spins at the atomic level holds great promise for miniaturized spintronics, quantum sensing, and quantum information processing. Both single atomic and molecular spin centers are prime candidates for these applications…
The electronic structure and the magnetism of the novel ferromagnetic semiconductor (Ga,Fe)Sb, whose Curie temperature $T_{\rm C}$ can exceed room temperature, were investigated by means of x-ray absorption spectroscopy (XAS), x-ray…
An electron density functional approach for the calculation of the nuclear multipole moments is presented. The electronic matrix elements entering the experimentally observed hyperfine electron-nucleus interaction constants in atoms are…
Spin coupling between magnetic metal atoms and organic radicals plays a pivotal role in high-performance magnetic materials. The complex interaction involving multi-spin centers in bulk materials makes it challenging to study spin coupling…
Antiferroelectric liquid crystals can be considered as a promising alternative to nematic mixtures in the area of microdisplays. Switching behaviour of the molecules has been modelled as two adjacent smectic layers. However, some studies…
Fe3Si is a ferromagnetic material with possible applications in magnetic tunnel junctions. When doped with Mn, the material shows a complex magnetic behavior, as suggested by older experiments. We employed the Korringa-Kohn-Rostoker (KKR)…
Spin properties of organic molecules have attracted great interest for their potential applications in spintronic devices and quantum computing. Fe-tetraphenyl porphyrin (FeTPP) is of particular interest for its robust magnetic properties…