相关论文: Efficient method for magnetic structure exploratio…

We calculate the structural, electronic, and magnetic properties of MnO from first principles, using the full-potential linearized augmented planewave method, with both local-density and generalized-gradient approximations to exchange and…

The magnetic properties of the transition metal monoxides MnO and NiO are investigated at equilibrium and under pressure via several advanced first-principles methods coupled with Heisenberg Hamiltonian MonteCarlo. The comparative…

Spin-wave excitations are fundamental to understanding the behavior of magnetic materials and hold promise for future information and communication technologies. Yet, modeling these accurately in transition-metal compounds remains…

Magnetic exchange interactions govern the macroscopic magnetic behavior of solids and underpin both fundamental spin phenomena and emerging technologies. The accurate and efficient determination of these interactions is therefore critical…

First principles density functional theory DFT+U calculations and experimental neutron diffraction structure analyses were used to determine the low-temperature crystallographic and magnetic structure of bixbyite Mn2O3. The energies of…

Finding the true magnetic structure at given external conditions is crucial for describing magnetic materials and predicting their properties. This is especially important for high-throughput screening of potentially good magnets that…

First principles calculations of magnetic and, to a lesser extent, electronic properties of the novel LaFeAsO-based superconductors show substantial apparent controversy, as opposed to most weakly or strongly correlated materials. Not only…

The structural and magnetic properties of functional Ni-Mn-Z (Z = Ga, In, Sn) Heusler alloys are studied by first-principles and Monte Carlo methods. The \textit{ab initio} calculations give a basic understanding of the underlying physics…

First-principles calculation of nonlinear magneto-optical effects has become an indispensable tool to reveal the geometric and topological nature of electronic states and to understand light-matter interactions. While intriguingly rich…

The magnetic structure of the edge sharing cuprate compound Li2CuO2 has been investigated by means of ab initio electronic structure calculations. The first and second neighbor in-chain magnetic interactions are calculated to be -142 K and…

Manganese monophosphide (MnP) shows complicated magnetic states varying with both temperature and pressure. We calculate the magnetic and electronic structures of MnP at different pressures using first-principles methods and obtain spiral…

Iron oxide magnetic nanoparticles (NPs) are stimuli-responsive materials at the forefront of nanomedicine. Their realistic finite temperature simulations are a formidable challenge for first-principles methods. Here, we use density…

First-principles calculations, in combination with the four-state energy mapping method, are performed to extract the magnetic interaction parameters of multiferroic BiFeO$_3$. Such parameters include the symmetric exchange (SE) couplings…

We present a neutron and x-ray scattering investigation of Ca$_3$LiOsO$_6$, a material predicted to host magnetic ordering solely through an extended superexchange pathway involving two anions, an interaction mechanism that has undergone…

Magnetic structures, which play a central role in determining their physical properties, are known for only very limited compounds. Traditional theoretical approaches to predicting magnetic structures predominantly rely on first-principles…

Multiferroics are materials where two or more ferroic orders coexist owing to the interplay between spin, charge, lattice and orbital degrees of freedom. The explosive expansion of multiferroics literature in recent years demon-strates the…

We present a first-principles investigation of NdFe$_{12}$ and NdFe$_{12}$X (X = B, C, N, O, F) crystals with the ThMn$_{12}$ structure. Intersite magnetic couplings in these compounds, so-called exchange couplings, are estimated by…

The molybdate oxides SrMoO$_3$, PbMoO$_3$, and LaMoO$_3$ are a class of metallic perovskites that exhibit interesting properties including high mobility, and unusual resistivity behavior. We use first-principles methods based on density…

We present a first-principles scheme for the computation of the magnetoelectric response of magnetic insulators. The method focuses on the lattice-mediated part of the magnetic response to an electric field, which we argue can be expected…

The exchange interactions and magnetic structure in layered system CuMnO2 (mineral crednerite) and in nonstoichiometric system Cu1.04Mn0.96O2, with triangular layers distorted due to orbital ordering of the Mn3+ ions, are studied by…