相关论文: Structure of Magnetic Lanthanide Clusters from Far…
Magnetic properties of metals are investigated through electronic structure calculations based on the recently-proposed magnetic-field-containing relativistic tight-binding approximation (MFRTB) method [Phys. Rev. B \textbf{91}, 075122…
Magnetic structure of single crystalline TmB4 has been studied by magnetization, magnetoresistivity and specific heat measurements. A complex phase diagram with different antiferromagnetic (AF) phases was observed below TN1 = 11.7 K.…
Compound-tunable embedding potential (CTEP) method developed in previous works to describe electronic structure of fragments in materials is applied to crystals containing periodically arranged lanthanide atoms, which can have open $4f$…
We investigate the magnetic properties of small transition metal clusters using a simple statistical model, which requires some input data from ab initio spin-density functional calculations. In our study we consider a thermodynamically…
In the frame of the 20th Anniversary of the Journal of Nanoparticle Research (JNR), our aim is to start from the historical context twenty, years ago and to give some recent results and perspectives concerning nanomagnets prepared from…
We study the impact of an intracluster magnetic field on the main structural properties of clusters and groups of galaxies: the radial density and entropy profiles, the S-T relation and the L_X-T relation for groups and clusters of…
The electronic structure of magnetic lanthanide atoms is fascinating from a fundamental perspective. They have electrons in a submerged open 4f shell lying beneath a filled 6s shell with strong relativistic correlations leading to a large…
LnSbTe (Ln - lanthanide) group of materials, belonging to ZrSiS/PbFCl (P4/nmm) structure type, is a platform to study the phenomena originating from the interplay between the electronic correlations, magnetism, structural instabilities and…
The recent discovery of extreme magnetoresistance in LaSb introduced lanthanum monopnictides as a new platform to study topological semimetals (TSMs). In this work we report the discovery of extreme magnetoresistance in LaBi, confirming…
A crystalline form of LiBC is known which has been predicted to be superconducting, with a Tc comparable to that of MgB_2. In both compounds, superconductivity is enhanced by the presence of two electronic bands, one of which is close to a…
Lanthanide (Ln) based LnSbTe materials have garnered significant attention due to rich interplay of long range magnetic ordering and topological properties, driven by unique crystalline symmetry, 4f electron interactions, and pronounced…
The magnetic structures of small clusters of Fe, Mn, and Cr supported on a Cu(111) surface have been studied with non-collinear first principles theory. Different geometries such as triangles, pyramids and wires are considered and the…
Density functional calculations are used to investigate the electronic structure of two-dimensional 5d tantalum carbides with honeycomb-like lattice structures. We focus on changes in the low-energy bands near the Fermi level with…
We predict the strong enhancement in the photoabsorption of small Mg clusters in the region of 4-5 eV due to the resonant excitation of the plasmon oscillations of cluster electrons. The photoabsorption spectra for neutral Mg clusters…
Both the basic electronic structure of tetraborides, and the changes across the lanthanide series in $R$B$_4$ ($R$ = rare earth) compounds, are studied using the correlated band theory LDA+U method in the all-electron Full Potential Local…
Magnetic materials are usually divided into two classes: those with localised magnetic moments, and those with itinerant charge carriers. We present a comprehensive experimental (spectroscopic ellipsomerty) and theoretical study to…
The discovery and control of intergrowth structures represent an important avenue for the targeted synthesis of new, more complex structure types. When including magnetic framework metal atoms, this enhanced complexity can transfer to rich…
The formation of heterogeneous lanthanide-ion clusters in CaF$_2$ was investigated experimentally and computationally. CaF$_2$ nanoparticles co-doped with 20~mol\% Yb$^{3+}$ and 2~mol\% Ln$^{3+}$ (Ln$^{3+}$ = Ce$^{3+}$, Pr$^{3+}$,…
The link between crystal and electronic structure is crucial for understanding structure-property relations in solid-state chemistry. In particular, it has been instrumental in understanding topological materials, where electrons behave…
We have investigated structure and properties of small metal clusters using all-electron ab initio theoretical methods based on the Hartree-Fock approximation and density functional theory, perturbation theory and compared results of our…