相关论文: Crystal field with Wannier functions: Application …

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…

The crystal field parameters of 13 trivalent lanthanide ions substituted for La in LaF$_3$ were calculated using the combination of the band structure and Wannier function calculations. Performing an atomic exact diagonalization with thus…

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…

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…

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…

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…

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 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…

The electronic ground state of a periodic crystalline solid is usually described in terms of extended Bloch orbitals; localized Wannier functions can alternatively be used. These two representations are connected by families of unitary…

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…

We present an alternative formalism for calculating the maximally localized Wannier functions in crystalline solids, obtaining an expression which is extremely simple and general. In particular, our scheme is exactly invariant under…

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…

Crystal field (CF) excitations in the ground multiplet $^3H_6$ of Tm$^{3+}$ ions were investigated using terahertz transmission spectra of magnetoelectric TmAl$_3$(BO$_3$)$_4$ and Tm$_{0.05}$Yb$_{0.1}$Y$_{0.85}$Al$_3$(BO$_3$)$_4$. These…

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…

Inelastic neutron scattering was employed to study the crystal-field interaction in the strontium-doped rare-earth compounds R(x)Sr(1-x)CoO(3-z) (R=Pr, Nd, Ho, and Er). Particular emphasis is laid on the effect of oxygen deficiencies which…

We present a first-principles scheme that allows the orbital magnetization of a magnetic crystal to be evaluated accurately and efficiently even in the presence of complex Fermi surfaces. Starting from an initial electronic-structure…

We extend the Intrinsic Atomic Orbital (IAO) method for localisation of molecular orbitals to calculate well-localised generalised Wannier functions in crystals using the Pipek--Mezey locality metric. We furthermore present a one-shot…

Localized Wannier functions provide an efficient and intuitive framework to compute electric polarization from first-principles. They can also be used to represent the electronic systems at fixed electric field and to determine dielectric…

A new method for the localization of crystalline orbitals for entangled energy bands is proposed. It is an extension of the Wannier-Boys algorithm [C. M. Zicovich-Wilson, R. Dovesi, and V. R. Saunders, J. Chem. Phys. 115, 9708 (2001)] which…

Zeeman spectroscopy is used to demonstrate that phenomenological crystal-field parameters determined for the two $C_1$ point-group sites in Er$^{3+}$:Y$_2$SiO$_5$ may be transferred to other ions. The two crystallographic six- and…