相关论文: Crystal field splittings in rare earth-based hard …

We present a theory describing the single-ion anisotropy of rare earth (RE) magnets in the presence of point defects. Taking the RE-lean 1:12 magnet class as a prototype, we use first-principles calculations to show how the introduction of…

Density functional theory (DFT), including its extensions designed to treat strongly correlated localized electron systems such as DFT+$U$ and DFT+dynamical mean field theory, has proven exceedingly useful in studying the magnetic…

Crystal-field (CF) effects on the rare-earth (RE) ions in ferrimagnetic intermetallics NdCo$_5$ and TbCo$_5$ are evaluated using an ab initio density functional + dynamical mean-field theory approach in conjunction with a quasi-atomic…

We present a method of calculating crystal field coefficients of rare-earth/transition-metal (RE-TM) magnets within density-functional theory (DFT). The principal idea of the method is to calculate the crystal field potential of the yttrium…

Density functional theory (DFT) has long struggled to treat light rare-earth magnetism. We show that this difficulty arises from an overestimate of the $4f$ charge asphericity, and thus the magnetic anisotropy energy, due to the inadequacy…

A first-principles approach combining density functional and dynamical mean-field theories in conjunction with a quasi-atomic approximation for the strongly localized 4$f$ shell is applied to Nd$_{2}$Fe$_{14}$B-based hard magnets in order…

The calculation of magnetic anisotropy constants is performed beyond the point charge model for a continuous charge density distribution of screening conduction electrons. An important role of the non-uniform electron density, in…

The unusual and interesting physical properties of rare earth intemetallic compounds have their origin in the combination of strongly correlated 4f states and their hybridization with the conduction electron sea, which gives rise to their…

Due to the resource criticality of rare-earths (RE), an alternative to the well-known Nd$_2$Fe$_{14}$B magnets with a lower amount of critical elements is required. In this work, density functional theory (DFT) calculations to investigate…

We present a crystal field theory of transition metal impurities in semiconductors in a trigonally distorted tetrahedral coordination. We develop a perturbative scheme to treat covalency effects within the weak ligand field case (Coulomb…

The current progress in describing rare-earth-based magnets' electronic structure and magnetic properties is discussed. We use several currently popular electronic structure methods to show the typical values of critical parameters that…

Magnetic anisotropy is a key feature of rare earth materials from permanent magnets to heavy fermions. We explore the complex interplay of Kondo physics and anisotropy, and their effect on different experimental probes of magnetic…

CeRh$_3$Si$_2$ has been reported to exhibit metamagnetic transitions below 5~K, a giant crystal field splitting, and anisotropic magnetic properties from single crystal magnetization and heat capacity measurements. Here we report results of…

We study the correlated quantum magnet, YbCl$_3$, with neutron scattering, magnetic susceptibility, and heat capacity measurements. The crystal field Hamiltonian is determined through simultaneous refinements of the inelastic neutron…

Rare-earth (RE) based compounds and alloys are of great interest both for their fundamental physical properties and for applications. In order to tailor the required compounds for a specific task, one must be able to predict the energy…

An indispensable step toward understanding magnetic interactions in rare-earth magnets is to determine the spatially anisotropic single-ion properties set by crystal electric field (CEF) physics. The CEF Hamiltonian yields a discrete energy…

Rare-earth (RE) atoms on top of 2D materials represent an interesting platform with the prospect of tailoring the magnetic anisotropy for practical applications. Here, we investigate the ground state and magnetic properties of selected…

We present a systematic study of the crystal field interactions in the Li$R$F$_4$, $R$ = Gd, Ho, Er, Tm and Yb, family of rare-earth magnets. Using detailed inelastic neutron scattering measurements we have been able to quantify the…

We infer that soft-x-ray absorption spectroscopy is a versatile method for the determination of the crystal-field ground state symmetry of rare earth Heavy Fermion systems, complementing neutron scattering. Using realistic and universal…

Contrary to the well known spin qubits, rare-earth qubits are characterized by a strong influence of crystal field due to large spin-orbit coupling. At low temperature and in the presence of resonance microwaves, it is the magnetic moment…