We use first-principles total-energy calculations based on density functional theory to study the site occupancy and magnetic properties of Al-substituted M-type strontium hexaferrite SrFe12−xAlxO19 with x = 0.5 and x = 1.0. We find that the non-magnetic Al3+ ions preferentially replace Fe3+ ions at two of the majority spin sites, 2a and 12k, eliminating their positive contribution to the total magnetization causing the saturation magnetization Ms to be reduced as Al concentration x is increased. Our formation probability analysis further provides the explanation for increased magnetic anisotropy field when the fraction of Al is increased. Although Al3+ ions preferentially occupy the 2a sites at a low temperature, the occupation probability of the 12k site increases with the rise of the temperature. At a typical annealing temperature (>700 °C) Al3+ ions are much more likely to occupy the 12k site than the 2a site. Although this causes the magnetocrystalline anisotropy K1 to be reduced slightly, the reduct...

Site occupancy and magnetic properties of Al-substituted M-type strontium hexaferrite

We use first-principles total-energy calculations based on density functional theory to study the site occupancy and magnetic properties of Al-substituted $M$-type strontium hexaferrite SrFe$_{12-x}$Al$_{x}$O$_{19}$ with $x=0.5$ and $x=1.0$. We find that the non-magnetic Al$^{3+}$ ions preferentially replace Fe$^{3+}$ ions at two of the majority spin sites, $2a$ and $12k$, eliminating their positive contribution to the total magnetization causing the saturation magnetization $M_s$ to be reduced as Al concentration $x$ is increased. Our formation probability analysis further provides the explanation for increased magnetic anisotropy field when the fraction of Al is increased. Although Al$^{3+}$ ions preferentially occupy the $2a$ sites at a low temperature, the occupation probability of the $12k$ site increases with the rise of the temperature. At a typical annealing temperature ($> 700\,^{\circ}{\rm C}$) Al$^{3+}$ ions are much more likely to occupy the $12k$ site than the $2a$ site. Although this causes the magnetocrystalline anisotropy $K_1$ to be reduced slightly, the reduction in $M_s$ is much more significant. Their combined effect causes the anisotropy field $H_a$ to increase as the fraction of Al is increased, consistent with recent experimental measurements.

https://iopscience.iop.org/article/10.1088/2053-1583/ab2501/pdf

Hematene: a 2D magnetic material in van der Waals or non-van der Waals heterostructures

Structural, electronic and magnetic properties of ConPtM−n, for M=13, 19, and 55, from first principles

The first-principles density functional theory has been used to study Ga/In-substituted strontium hexaferrite (SrFe12O19). Based on the calculation of the substitution energy of Ga and In in SrFe12O19 and the formation probability analysis, we conclude that in SrFe12−xGaxO19 the substituted Ga atoms prefer to occupy the 12k, 2a, and 4f1 sites, while In atoms in SrFe12−xInxO19 occupy the 12k, 4f2, and 4f1 sites. We used the site occupation probabilities to calculate the magnetic properties of the substituted SrFe12O19. It was found that as the fraction of Ga atoms in SrFe12−xGaxO19 increases, the saturation magnetization (Ms) as well as magnetic anisotropy energy (MAE) decrease, while the anisotropy field (Ha) increases. In the case of SrFe12−xInxO19, Ms, MAE, and Ha decrease with an increase of the concentration of In atoms.

Site preference and magnetic properties of Ga/In-substituted strontium hexaferrite: An ab initio study

The geometric and the electronic structures, the magnetic moments, and the magnetocrystalline anisotropy energy of bcc-Fe nanowires with z-axis along the (110) direction are calculated in the framework of ab initio theories. In particular, we report a systematic study of free standing nanowires with geometries and sizes ranging from diatomic to 1 nm wide with 31 atoms per unit cell. We found that for nanowires with less than 14 atoms per unit cell, the ground-state structure is body-centered tetragonal. We also calculated the contributions of the dipolar magnetic energy to the magnetic anisotropy energy and found that in some cases, this contribution overcomes the magnetocrystalline part, determining thereby the easy axis direction. These results emphasize the importance and competition between both contributions in low dimensional systems.

/pdf/finite-size-effects-on-the-magnetocrystalline-anisotropy-510ny6gha5.pdf

Finite size effects on the magnetocrystalline anisotropy energy in Fe magnetic nanowires from first principles

A theoretical investigation of the adsorption of Mn single atoms and dimers on the (111) surface of Cu, Ag, and Au, within the framework of the density functional theory, is presented. First, the bulk and the clean (111) surface electronic structures are calculated, with results that agree well with previous reports. To understand the adatom-substrate interaction, also the electronic characteristics of the free Mn dimer are determined. Then, the electronic structure of the Mn adatom, chemisorbed on four different surface geometries, is analyzed for the three noble metals. It is found that the most stable geometry, in all three cases, Cu, Ag, and Au, occurs when the Mn atom is chemisorbed on threefold coordinated sites. For the dimer, the lowest-energy configuration corresponds to the molecule lying parallel to the surface. In the three noble metals, the geometry corresponds to both atoms chemisorbed in threefold coordinated sites, but with different local symmetry. It is also found that the magnetic configuration with the lowest energy corresponds to the antiferromagnetic arrangement of Mn atoms, with individual magnetic moments close to 5${\ensuremath{\mu}}_{B}$. The ferromagnetic and antiferromagnetic solutions, in the case of a Ag substrate, are close in energy. It is also found that in this case the Mn${}_{2}$ molecule is chemisorbed with very similar energy on various geometries. To study the dynamical motion of the dimer components, we calculated the potential energy barriers for the Mn motion in the various surfaces. In contrast to Cu and Au, this leads to the conclusion that on Ag the Mn dimer moves relatively freely.

First-principles theoretical investigation of monoatomic and dimer Mn adsorption on noble metal (111) surfaces

A theoretical study based on the density functional theory of the adsorption of Mn monomers and dimers on a Au-(111) surface is presented. As necessary preliminary steps, the bulk and clean surface electronic structure are calculated, which agree well with previous reports. Then, the electronic structure of the Mn adatom, chemisorbed on four different surface geometries, is analyzed. It is found that the most stable geometry is when the Mn atom is chemisorbed on threefold coordinated sites. Using this geometry for a single adatom a second Mn atom is chemisorbed and the most stable dimer geometrical structure is calculated. The lowest-energy configuration corresponds to the molecule lying parallel to the surface, adsorbed on two topological equivalent threefold coordinated sites. It is also found that the lowest-energy magnetic configuration corresponds to the antiferromagnetic arrangement with individual magnetic moments of $4.64{\ensuremath{\mu}}_{B}$. Finally, it is concluded that the dimer is not stable and should fragment at the surface.

Monoatomic and dimer Mn adsorption on the Au(111) surface from first principles

http://www-old.mpi-halle.mpg.de/mpi/publi/pdf/11534_13.pdf

J. L. Morán-López

Papers

Finite size effects on the magnetocrystalline anisotropy energy in Fe magnetic nanowires from first principles

First-principles theoretical investigation of monoatomic and dimer Mn adsorption on noble metal (111) surfaces

Monoatomic and dimer Mn adsorption on the Au(111) surface from first principles

Properties of Fe8 - NCoN nanoribbons and nanowires: A DFT approach