Quantitative theory of magnetic interactions in solids
This review addresses the method of explicit calculations of interatomic exchange
interactions of magnetic materials. This involves exchange mechanisms normally referred to …
interactions of magnetic materials. This involves exchange mechanisms normally referred to …
Quantum theory of rare-earth magnets
Strong permanent magnets mainly consist of rare earths (R) and transition metals (T). The
main phase of the neodymium magnet, which is the strongest magnet, is Nd2Fe14B …
main phase of the neodymium magnet, which is the strongest magnet, is Nd2Fe14B …
Exchange parameters of strongly correlated materials: Extraction from spin-polarized density functional theory plus dynamical mean-field theory
In this paper we present an accurate numerical scheme for extracting interatomic exchange
parameters (J ij) of strongly correlated systems, based on first-principles full-potential …
parameters (J ij) of strongly correlated systems, based on first-principles full-potential …
Efficient formulation of ab initio quantum embedding in periodic systems: Dynamical mean-field theory
We present an efficient ab initio dynamical mean-field theory (DMFT) implementation for
quantitative simulations in solids. Our DMFT scheme employs ab initio Hamiltonians defined …
quantitative simulations in solids. Our DMFT scheme employs ab initio Hamiltonians defined …
Unraveling effects of electron correlation in two-dimensional FenGeTe2 (n = 3, 4, 5) by dynamical mean field theory
Abstract The Fe n GeTe2 systems are recently discovered two-dimensional van-der-Waals
materials, exhibiting magnetism at room temperature. The sub-systems belonging to Fe n …
materials, exhibiting magnetism at room temperature. The sub-systems belonging to Fe n …
Standard model of the rare earths analyzed from the Hubbard I approximation
In this work we examine critically the electronic structure of the rare-earth elements by use of
the so-called Hubbard I approximation. From the theoretical side all measured features of …
the so-called Hubbard I approximation. From the theoretical side all measured features of …
Importance of charge self-consistency in first-principles description of strongly correlated systems
First-principles approaches have been successful in solving many-body Hamiltonians for
real materials to an extent when correlations are weak or moderate. As the electronic …
real materials to an extent when correlations are weak or moderate. As the electronic …
Heisenberg and anisotropic exchange interactions in magnetic materials with correlated electronic structure and significant spin-orbit coupling
The Dzyaloshinskii-Moriya (DM) interaction, as well as symmetric anisotropic exchange, are
important ingredients for stabilizing topologically nontrivial magnetic textures, such as, eg …
important ingredients for stabilizing topologically nontrivial magnetic textures, such as, eg …
Measuring the intra-atomic exchange energy in rare-earth adatoms
We present the first experimental determination of the intra-atomic exchange energy
between the inner 4 f and the outer 6 s 5 d shells in rare-earth elements. Inelastic electron …
between the inner 4 f and the outer 6 s 5 d shells in rare-earth elements. Inelastic electron …
Charge self-consistent many-body corrections using optimized projected localized orbitals
In order for methods combining ab initio density-functional theory and many-body
techniques to become routinely used, a flexible, fast, and easy-to-use implementation is …
techniques to become routinely used, a flexible, fast, and easy-to-use implementation is …