Related papers: On the crystal field in the modern solid-state the…
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 describe an ab initio theory of finite temperature magnetism in strongly-correlated electron systems. The formalism is based on spin density functional theory, with a self-interaction corrected local spin density approximation…
On basis of analysis of experimental results for more than 200 compounds with 3d and 4f elements we conjecture that atoms with unfilled 3d and 4f shells preserve much of their atomic properties, manifested by the discrete electronic…
We investigate the formation and stability of icosahedral quasicrytalline structures using a dynamic phase field crystal model. Nonlinear interactions between density waves at two length scales stabilize three-dimensional quasicrystals. We…
We consider a two-dimensional quantum spin system described by a Heisenberg model that is embedded in a three-dimensional metal. The two systems couple via an antiferromagnetic Kondo interaction. In such a setup, the ground state…
In actinide systems, the 5f electrons experience a uniquely delicate balance of effects and interactions having similar energy scales, which are often difficult to properly disentangle. This interplay of factors such as the dual nature of…
We present a unified, global perspective on the magnetic properties of strongly disordered electronic systems, with special emphasis on the case where the ground state is metallic. We review the arguments for the instability of the…
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…
A fully ab initio scheme based on quantum chemical wavefunction methods is used to investigate the correlated multiorbital electronic structure of a 3d-metal compound, LaCoO3. The strong short-range electron correlations, involving both Co…
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…
Axiomatic quantum field theory (QFT) provides a rigorous mathematical foundation for QFT, and it is the basis for proving some important general results, such as the well-known spin-statistics theorem. Free-field QFT meets the axioms of…
For 4$d^1$ and 5$d^1$ spin-orbit-coupled electron configurations, the notion of nonmagnetic j=3/2 quartet ground state discussed in classical textbooks is at odds with the observed variety of magnetic properties. Here we throw fresh light…
In recent decades, novel magnetism of $d$- and $f$-electron compounds has been discussed very intensively both in experimental and theoretical research fields of condensed matter physics. It has been recognized that those material groups…
A phase-field crystal model based on the density-field approach incorporating high-order interparticle direct correlations is developed to study vapor-liquid-solid coexistence and transitions within a single continuum description.…
We apply the phase field crystal model to study the structure and energy of symmetric tilt grain boundaries of bcc iron in 3D. The parameters for the model are obtained by using a recently developed eight-order fitting scheme [A. Jaatinen…
We have shown that the observed drastic violation of the Curie-Weiss law in Na2V3O7, reported in Phys. Rev. Lett. 90 (2003) 167202, is caused by conventional crystal-field interactions and the intra-atomic spin-orbit coupling of the V4+…
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…
A coupled spin-electron diamond chain with localized Ising spins placed on its nodal sites and mobile electrons delocalized over interstitial sites is explored in a magnetic field taking into account the difference between Land\'e g-factors…
Density Functional Theory (DFT) is widely used for atomistic simulations. However, its reach stays limited due to several limitations such as lack of accurate exchange-correlation functional, requirement of costly O(N 3) diagonalization…
A continuum density-field formulation with particle-scale resolution is constructed to simultaneously incorporate the orientation dependence of interparticle interactions and the rotational invariance of the system, a fundamental but…