相关论文: Efficient method for magnetic structure exploratio…

Employing first principles electronic structure calculations in conjunction with the frozen-magnon method we calculate exchange interactions, spin-wave dispersion, and spin-wave stiffness constants in inverse-Heusler-based spin gapless…

The electronic energy structures and magnetic properties of iron-based compounds with group VI elements (FeTe, BiFeO$_3$, SrFe$_{12}$O$_{19}$ and SrCoTiFe$_{10}$O$_{19}$) are studied using the density functional theory (DFT) methods.…

Density-functional calculations are carried out to investigate incommensurate magnetic structures and ferroelectric polarization in newly discovered multiferroic material MnI$_2$. The exchange interactions among local moments on Mn are…

Ni2SiO4, Liebenbergite, is an example of a quasi-one-dimensional magnet made up of frustrated corner sharing triangles of Ni2+ (S = 1) ions that propagate parallel to the b axis. Ni2SiO4 is isostructural with olivine, a common mineral of…

We present first-principles investigation of the electronic structure and magnetic properties of uranium monochalcogenides: US, USe, UTe. The calculations were performed by using recently developed LDA+U+SO method in which both Coulomb and…

We use ab initio electronic structure calculations within the generalized gradient approximation (GGA+U) to density functional theory (DFT) to determine the microscopic exchange interactions in the series of orthorhombic rare-earth…

We present a computational method to determine the exchange constants in isotropic spin models. The method uses the Hamiltonian and overlap matrices computed from density functional schemes that are based on nonorthogonal basis sets. We…

The magnetic and crystal structures of manganese and nickel monoxides have been studied by high-resolution neutron diffraction. The known 1$k$-structures based on the single propagation vector $\left[\tfrac{1}{2}\ \tfrac{1}{2}\…

The structural and magnetic study of PrMn1-xFexO3(0 <= x <= 1) substitutional orthorhombical system, was performed on polycrystalline (x <= 0.5) as well as on the single crystalline (0.5 <= x <= 1) samples.

The magnetic force theorem provides convenient ways to study exchange interactions in magnetic systems. However, it is well known that short range interactions in itinerant magnetic systems are poorly described with the conventional use of…

In this paper, it is presented a novel strategy to optimize the determination of magnetic couplings by using ab-initio calculations of the energy. This approach allows determining efficiently, in terms of a proposed effective magnetic spin…

We present an ab initio investigation of magnetic exchange interactions using the spin-spiral method implemented in the VASP code, with a comparative analysis of the self-consistent (SC) and magnetic force theorem (MFT) approaches. Using…

We present a numerical study of the magnetic structure of nanostructured iron fluoride, using the Monte-Carlo-Metropolis simulated annealing technique and a classical Heisenberg Hamiltonian with a superexchange angle dependence. The…

Heusler alloys have been intensively studied due to the wide variety of properties that they exhibit. One of these properties is of particular interest for technological applications, i.e. the fact that some Heusler alloys are…

We propose a new ab initio method designed for the accurate calculation of effective exchange integrals between atoms with numerous open-shells. This method applies to ferromagnetic as well as antiferromagnetic exchange, direct or…

We calculate the nature of magnetic interactions in transition-metal doped ZnO using the local spin density approximation and LSDA+\textit{U} method of density functional theory. We investigate the following four cases: (i) single…

The structural and magnetic properties of the hexagonal four-layer form of SrMnO$_3$ have been investigated by combining magnetization measurements, electron diffraction and high-resolution synchrotron X-ray and neutron powder diffraction.…

Accurately predicting magnetic behavior across diverse materials systems remains a longstanding challenge due to the complex interplay of structural and electronic factors and is pivotal for the accelerated discovery and design of…

A novel strategy of stacking binary magnets to enhance the magneto crystalline anisotropy is explored. This strategy is used in the search for hard magnets by studying FePt/MnGa and FePt/MnAl stacks. The choice of these binaries is…

The magnetic properties of Mn, Co and Ni substituted Fe4N are calculated from first principles theory. It is found that the generalized gradient approximation reproduces with good accuracy the magnetic moment and equilibrium volume for the…