相关论文: Exchange parameters in Fe-based molecular magnets

We present a theoretical study of the exchange interaction in a system of spatially disordered magnetic moments. A typical example of such a system is an impurity semiconductor, whose magnetic properties are associated with the exchange…

In this paper, we introduce an efficient, linear algebra-based method for optimizing supercell selection to determine Heisenberg exchange parameters from DFT calculations. A widely used approach for deriving these parameters involves…

To understand spin interactions in materials of the Cu$_2$Sb structure type, inelastic neutron scattering of Fe$_2$As single crystals was examined at different temperatures and incident neutron energies. The experimental phonon spectra…

We study phenomenologically on the basis of two bilinearly coupled Heisen- berg models the phase diagram of some ferrimagnetic substances. Calculations are performed with the help of Landau energy obtained through applying the…

The magnetic properties of the intermetallic compound FeAl are investigated using exact exchange density functional theory. This is implemented within a state of the art all-electron full potential method. We find that FeAl is magnetic with…

In this report we review the method of explicit calculations of interatomic exchange interactions of magnetic materials. This involves exchange mechanisms normally referred to as Heisenberg exchange, Dzyaloshinskii-Moriya interaction and…

The hyperfine interactions at the uranium site in the antiferromagnetic USb2 compound were calculated within the density functional theory (DFT) employing the augmented plane wave plus local orbital (APW+lo) method. We investigated the…

We present a systematic study of higher-order exchange interactions beyond the pair-wise Heisenberg exchange in transition-metal trilayers based on density functional theory calculations. We show that these terms can play an important role…

We calculate Heisenberg-type magnetic exchange interactions for SrMnO$_3$ under isotropic volume expansion using an approach that is based on total energy variations due to infinitesimal spin rotations around a given reference state. Our…

Correlation effects play an important role in the electronic structure of half-metallic (HM) magnets. In particular, they give rise to non-quasiparticle states above (or below) the Fermi energy at finite temperatures that reduce the spin…

Spin gapped metals have recently emerged as promising candidates for spintronic and nanoelectronic applications, enabling functionalities such as sub-60mV/dec switching, negative differential resistance, and non-local spin-valve effects in…

This work builds a bridge between density functional theory (DFT) and model interpretations of Anderson's superexchange theory by constructing a $f$-$d$-$p$ model with DFT Wannier functions to enable a direct quantum many-body solution…

The electronic and magnetic structures of $ {\rm ScFe_2} $ and of its dihydride $ {\rm ScFe_2H_2} $ are self-consistently calculated within the density functional theory (DFT) using the all electron augmented spherical wave (ASW) method…

We present a comparative electronic structure study using DFT and various beyond-DFT (DFT+$U$, $G_0W_0$, DFT+DMFT) methods for ferromagnetic Iron (Fe) to find better approach for describing the spectral properties of correlated magnetic…

This work examines the magnetic order and spin dynamics of a double-exchange model with competing ferromagnetic and antiferromagnetic Heisenberg interactions between the local moments. The Heisenberg interactions are periodically arranged…

Magnetic materials are typically described in terms of the Heisenberg model, which provides an accurate account of thermodynamic properties when combined with first principles calculations. This approach is usually based on an energy…

We present a plane wave implementation of the magnetic force theorem, which provides a first principles framework for extracting exchange constants parameterizing a classical Heisenberg model description of magnetic materials. It is shown…

Stoner and Heisenberg excitations in magnetic materials are inherently different. The former involves an effective reduction of the exchange splitting, whereas the latter comprises excitation of spin-waves. In this work, we test the impact…

Molecular nanomagnets are systems with a vast phenomenology and are very promising for a variety of technological applications, most notably spintronics and quantum information. Their low-energy spectrum and magnetic properties can be…

Density functional theory was used to study the nonmagnetic (NM) and ferromagnetic (FM) phases of face-centered cubic cerium. Functionals of four levels of approximations for the exchange-correlation energy were used: LDA, PBE, LDA/PBE+$U$,…