相关论文: Crystal field of rare earth impurities in LaF$_3$

A method to calculate the crystal field parameters {\it ab initio} is proposed and applied to trivalent rare earth impurities in yttrium aluminate and to Tb$^{3+}$ ion in TbAlO$_3$. To determine crystal field parameters local Hamiltonian…

Using the recently developed method we calculate the crystal field parameters in yttrium and lutetium aluminum garnets doped with seven trivalent Kramers rare-earth ions. We then insert calculated parameters into the atomic-like Hamiltonian…

A simple method for constructing effective Hamiltonians for the 4fN and 4fN-15d energy levels of lanthanide ions in crystals from quantum-chemical calculations is presented. The method is demonstrated by deriving crystal-field and…

Fifteen parameters characterizing the crystal field of rare-earth ions in the RMO$_3$ perovskites (R = Pr, Nd, M = Ga, Co) are calculated by expanding the local Hamiltonian expressed in the basis of Wannier functions into a series of…

The crystal field theory as explained by Abragam and Bleaney in their landmark 1970 book on transition-ion electron paramagnetic resonance remains a cornerstone in the development of luminescence applications and molecular magnets based on…

We discuss the calculation of crystal field splittings using Wannier functions and show how the ligand field contributions can be separated from the bare Coulomb contribution to the crystal field by constructing sets of Wannier functions…

K$_2$YF$_5$ crystals doped with lanthanide ions have a variety of possible optical applications. Owing to the low symmetry of the system, the crystal structure cannot be unambiguously determined by x-ray diffraction. However,…

Parametrized crystal-field analyses are presented for both the six and seven fold coordinated, C$_{1}$ symmetry Sm$^{3+}$ centers in Y$_{2}$SiO$_{5}$, based on extensive spectroscopic data spanning the infrared to optical regions. Laser…

Two-dimensional transition metal dichalcogenides (TMDs) exist in two polymorphs, referred to as $1T$ and $1H$, depending on the coordination sphere of the transition metal atom. The broken octahedral and trigonal prismatic symmetries lead…

We apply the first-principles density functional theory + dynamical mean field theory framework to evaluate the crystal field splitting on rare earth sites in hard magnetic intermetallics. An atomic (Hubbard-I) approximation is employed for…

In the framework of the LDA+U approximation we propose the direct way of calculation of crystal-field excitation energy and apply it to La and Y titanates. The method developed can be useful for comparison with the results of spectroscopic…

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…

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…

We propose a fully ab initio method, the opposing crystal potential (OCP), to calculate the crystal field parameters of transition metal impurities in insulator hosts. Through constrained density functional calculations, OCP obtains the…

Using a recently developed method combining a nonspherical self-interaction corrected LDA+$U$ scheme and an on-site multi-body Hamiltonian [Phys.\ Rev.\ B 83, 085106 (2011)], we calculate the crystal field parameters and crystal field (CF)…

Computational crystal-field models have provided consistent models of both electronic and Zeeman-hyperfine structure for several rare earth ions. These techniques have not yet been applied to the Zeeman-hyperfine structure of Eu$^{3+}$…

The crystalline electric field (CEF) is investigated in Pr$_3$Pt$_{23}$Si$_{11}$ and Nd$_3$Pt$_{23}$Si$_{11}$ by neutron spectroscopy (NS). At low temperature, the number of observed CEF excitations is consistent with the orthorhombic…

We introduce a phase-field crystal model that creates an array of complex three- and two-dimensional crystal structures via a numerically tractable three-point correlation function. The three-point correlation function is designed in order…

The lattice distortion parameter (the deviation of the c/a ratio from the ideal value 1.633), orientational order parameter, and crystal-field parameter in hexagonal close-packed (hcp) lattice of p-H2, o-D2 and n-H2 are calculated using the…

A simple algorithm and a computational program to numerically compute the electric field gradient and the concomitant quadrupolar nuclear splitting is developed for an arbitrary ionic crystal. The calculations are performed using a point…