Related papers: Anisotropy and Magnetism in the LSDA+U Method
We study the effects of the exchange interaction between an adsorbed magnetic atom with easy-axis magnetic anisotropy and the conduction-band electrons from the substrate. We model the system using an anisotropic Kondo model and we compute…
We present a dynamical mean-field study of antiferromagnetic magnons in one-, two- and three-orbital Hubbard model of square and bcc cubic lattice at intermediate coupling strength. Weinvestigate the effect of anisotropy introduced by an…
Multi-center transition metal complexes (MCTMs) with magnetically interacting ions have been proposed as components for information processing devices and storage units. For any practical application of MCTMs as magnetic units, it is…
We report the thermodynamic properties studied by thermal expansion, magnetostriction, magnetisation, and specific heat measurements as well as the low-energy magnetic excitations of \mto\ and investigate how magneto-elastic coupling and…
The magnetic hyperfine field and electric-field gradient at isolated lanthanide impurities in an Fe host lattice are calculated from first principles, allowing for the first time a qualitative and quantitative understanding of an…
The electronic structure of the neutral and singly charged Mg vacancy in MgO is investigated using density functional theory. For both defects, semilocal exchange correlation functionals such as the local spin density approximation…
The generalized Fisher super-exchange antiferromagnetic model with uniaxial crystal-field anisotropy is exactly investigated using an extended mapping technique. An exact relation between partition function of the studied system and that…
We analyze the impact of the magnetic anisotropy on the geometric structure and magnetic ordering of small atomic clusters of palladium, iridium, platinum and gold, using Density Functional Theory. Our results highlight the absolute need to…
We performed comparative analysis for DFT+$U$ functionals to better understand their applicability to non-collinear magnetism. Taking LiNiPO$_4$ and Sr$_2$IrO$_4$ as examples, we investigated the results out of two formalisms based on…
Approximate density functional theory (DFT) suffers from many-electron self- interaction error, otherwise known as delocalization error, that may be diagnosed and then corrected through elimination of the deviation from exact piecewise…
We study the effect of magnetic anisotropy in a single electron transistor with ferromagnetic electrodes and a non-magnetic island. We identify the variation $\delta \mu$ of the chemical potential of the electrodes as a function of the…
We illuminate the intriguing role played by spatial anisotropy in three-dimensional Luttinger semimetals featuring quadratic band touching and long-range Coulomb interactions. We observe the anisotropy to be subject to an exceptionally slow…
The total and magnetically resolved Compton profiles are analyzed within the combined density functional and dynamical mean field theory for the transition metal elements Fe and Ni. A rather good agreement between the measured and computed…
Features of low dimensional magnetism resulting from a square-net arrangement of Co atoms in trirutile CoTa$_2$O$_6$ is studied in the present work by means of density functional theory and is compared with the experimental results of…
Accurate modelling of magnetism is pivotal for elucidating the microscopic origins of magnetic phenomena in functional materials. However, for a specified class of materials, such as random dilute ferromagnets or alloys, the reliance on…
In the Kondo effect, a localized magnetic moment is screened by forming a correlated electron system with the surrounding conduction electrons of a non-magnetic host. Spin S=1/2 Kondo systems have been investigated extensively in theory and…
The Kitaev material $\alpha$-RuCl$_3$ is among the most prominent candidates to host a quantum spin-liquid state endowed with fractionalized excitations. Recent experimental and theoretical investigations have separately revealed the…
We study the effects of external magnetic field on the properties of an ordered Heisenberg antiferromagnet with the Dzyaloshinskii-Moriya (DM) interaction. Using the spin-wave theory quantum correction to the energy, on-site magnetization,…
The metallic oxide RuO$_2$ hosts a fascinating edge case of magnetism: while nonmagnetic in ideal bulk material, density functional theory (DFT) predicts an altermagnetic ground state within the DFT$+U$ method. The magnetic state of…
We present detailed numerical studies of the magnetic anisotropy energy of a magnetic impurity near the surface of metallic hosts (Au and Cu), that we describe in terms of a realistic tight-binding surface Green's function technique. We…