We report magnetocrystalline anisotropy of pure and Fe/Si substituted SmCo5. The calculations were performed using the advanced density functional theory (DFT) including onsite electron-electron correlation and spin orbit coupling. Si substitution substantially reduces both uniaxial magnetic anisotropy and magnetic moment. Fe substitution with the selective site, on the other hand, enhances the magnetic moment with limited chemical stability. The magnetic hardness of SmCo5 is governed by Sm 4f localized orbital contributions, which get flatten and split with the substitution of Co (2c) with Si/Fe atoms, except the Fe substitution at 3g site. It is also confirmed that Si substitutions favor the thermodynamic stability on the contrary to diminishing the magnetic and anisotropic effect in SmCo5 at either site.
Even though it has been known for decades that the magnetocrystalline anisotropy is linked to the spin-orbit coupling (SOC), the mechanism how it arises for specific systems is still subject of debate. We focused on finding markers of SOC in the density of states (DOS) and on employing them for understanding the source of magnetocrystalline anisotropy for the case of adatoms and monolayers. Fully relativistic ab-initio KKR-Green function calculations were performed for Fe, Co, and Ni adatoms and monolayers on Au(111) to investigate changes in the orbital-resolved DOS due to a rotation of magne…
We investigate MCA of CoFe(011) thin films as a function of strength of strain and film thickness has been studied. It is elucidated that perpendicular magnetocystalline anisotropy (MCA) energy (EMCA) is getting stronger with compressed xy-plane lattice constant while in-plane MCA is become an easy-axis by tensile strain on xy-plane. The reason of the EMCA behaviors can be explained by features of electronic structures.
Phenomenological analysis for the temperature dependence of the magnetocrystalline anisotropy (MA) in rare earth magnets is presented. We define phenomenological power laws applicable to compound magnets using the Zener theory, apply these laws to the magnetocrystalline anisotropy constants (MACs) of Nd$_2$Fe$_{14}$B magnets. The results indicate that the MACs obey the power law well, and a general understanding for the temperature-dependent MA in rare earth magnets is obtained through the analysis. Furthermore, to examine the validity of the power law, we discuss the temperature dependence of…
Nano-structures with giant magnetocrystalline anisotropy energies (MAE) are desired in designing miniaturized magnetic storage and quantum computing devices. Through ab initio and model calculations, we propose that special p-element dimers and single-adatom on symmetry-matched substrates possess giant atomic MAE of 72-200 meV with room temperature structural stability. The huge MAE originates from degenerate orbitals around Fermi level. More importantly, we developed a simplified quantum mechanical model to understand the principle on how to obtain giant MAE for supported magnetic structures.…
A partial substitution of Sm by Ce can have drastic effects on the magnetic performance, because it will introduce strain in the structure and breaks the lattice symmetry in a way that enhances the contribution of the Co atoms to magnetocrystalline anisotropy. However, Ce substitutions, which are benefit to improve the magnetocrystalline anisotropy, are detrimental to enhance the Curie temperature (TC). With the requirements of wide operating temperature range of magnetic devices, it is important to quantitatively explore the relationship between the TC and ferromagnetic exchange energy. In th…
Strain-Tunable Magnetocrystalline Anisotropy in Epitaxial Y3Fe5O12 Thin Films
我们证明了在晶格失配的Y3 Al 5 O 12衬底上生长的具有优良结晶质量的外延Y3 Fe 5 O 12薄膜中，磁晶各向异性的应变调谐范围超过一千高斯。铁磁共振（FMR）测量结果显示，Y3 Fe 5 O 12的应变引起的四元畸变的面外和面内单轴各向异性的线性依赖。重要的是，我们发现由逆自旋霍尔效应和FMR线宽展宽确定的自旋混合电导G_r仍然很大：Pt/Y3 Fe 5 O 12/Y3 Al 5 O 12异质结构中的G_r = 3.33 x 10^14 Ohm^-1 m ^-2，与在晶格匹配的Gd 3Ga 5 O 12衬底上生长的Pt/Y3 Fe 5 O 12中发现的值相当。
Spin-fluctuation mechanism of anomalous temperature dependence of magnetocrystalline anisotropy in itinerant magnets
利用无序局域矩模型中的第一性原理计算，阐明了（Fe $_{1-x}$ Co $_{x}$）$_{2}$ B合金磁晶各向异性反常温度依赖性的起源.与实验数据吻合良好。这些异常与由于Stoner带移引起的带位变化以及热自旋波动对自旋轨道“热点”的选择性抑制有关。在某些条件下，各向异性可以增加，而不是减少，由于这些特殊的电子机制，与现有模型中假设的那些形成鲜明对比的磁化强度降低。
The dependence of the magnetocrystalline anisotropy energy (MAE) of MCo5 (M = Y, La) on the Coulomb correlations and strength of spin orbit (SO) interaction within the GGA + U scheme is investigated. A range of parameters suitable for the satisfactory description of key magnetic properties is determined. The origin of MAE in these materials is mostly related to the large orbital moment anisotropy of Co atoms on the 2c crystallographic site. Dependence of relativistic effects on Coulomb correlations, applicability of the second order perturbation theory for the description of MAE and effective …
Electronic structure calculations are used to examine the magnetic properties of Fe$_2$P-based alloys and the mechanisms through which the Curie temperature and magnetocrystalline anisotropy can be optimized for specific applications. It is found that at elevated temperatures the magnetic interaction in pure Fe$_2$P develops a pronounced two-dimensional character due to the suppression of the magnetization in one of the sublattices, but the interlayer coupling is very sensitive to band filling and structural distortions. This feature suggests a natural explanation of the observed sharp enhance…
Search for ultrathin magnetic film with large perpendicular magnetocrystalline anisotropy (PMA) has been inspired for years by the continuous miniaturization of magnetic units in spintronics devices. The common magnetic materials used in research and applications are based on Fe because the pure Fe metal is the best yet simple magnetic material from nature. Through systematic first-principles calculations, we explored the possibility to produce large PMA with ultrathin Fe on non-noble and non-magnetic Pb(001) substrate. Interestingly, huge magnetocrystalline anisotropy energy (MAE) of 7.6 meV …
Materials with large magnetocrystalline anisotropy and strong electric field effects are highly needed to develop new types of memory devices based on electric field control of spin orientations. Instead of using modified transition metal films, we propose that certain monolayer transition metal dichalcogenides are the ideal candidate materials for this purpose. Using density functional calculations, we show that they exhibit not only a large magnetocrystalline anisotropy (MCA), but also colossal voltage modulation under external field. Notably, in some materials like CrSe_2 and FeSe_2, where …
Ultra-thin film of FeRh on insulator MgO substrate has been investigated usingab-initio electronic structure calculations. From this calculation, we have found the interesting effect of epitaxial strain on the magnetocrystalline anisotropy (MCA). Analysis of the energy and k-resolved distribution of the orbital character of the band structure reveals that MCA largely arises from the spin-orbit coupling (SOC) between dx2-y2 andd xz,yz orbitals of Fe atoms at the FeRh/MgO interface. We demonstrate that the strain has significant effects on the MCA: It not only affects the value of the MCA but al…
Magnetocrystalline anisotropy is a fundamental property of magnetic materials that determines the dynamics of magnetic precession, the frequency of spin waves, the thermal stability of magnetic domains, and the efficiency of spintronic devices. We combine torque magnetometry and density functional theory calculations to determine the magnetocrystalline anisotropy of the metallic antiferromagnet Fe$_2$As. Fe$_2$As has a tetragonal crystal structure with the Néel vector lying in the (001) plane. We report that the four-fold magnetocrystalline anisotropy in the (001)-plane of Fe$_2$As is extremel…
The ordered L1$_0$ FeNi phase (tetrataenite) is recently considered as a promising candidate for the rare-earth free permanent magnets applications. In this work we calculate several characteristics of the L1$_0$ FeNi, where most of the results come form the fully relativistic full potential FPLO method with the generalized gradient approximation (GGA). A special attention deserves the summary of the magnetocrystalline anisotropy energies (MAE's), the full potential calculations of the anisotropy constant $K_3$, and the combined analysis of the Fermi surface and three-dimensional $\mathbf{k}$-…
Increased magnetocrystalline anisotropy in epitaxial Fe-Co-C thin films with spontaneous strain
无稀土合金是永磁体研究的焦点，因为当今常规磁体所需的元素的可及性有限。四方应变铁钴（Fe-Co）由于理论计算而作为有希望的候选者引起了人们的极大兴趣。然而，在实验中，所施加的应变随着膜厚度的增加而迅速松弛，并且阻碍了强磁晶各向异性的稳定。在我们的研究中，我们表明，已经2原子%的碳大大减少晶格弛豫，导致形成自发应变相与3%的tetraorbic失真。在这些应变（Fe $_{0.4}$ Co $_{0.6}$）$_{0.98}$ C $_{0.02}$薄膜中，观察到大于0.4 MJ/m $^3$的磁晶各向异性，同时保持2.1 T的大极化。与二元Fe-Co相比，这是内禀磁性的显著改善。在本文中，我们将我们的实验工作与应变Fe-Co-C的理论研究联系起来，并发现非常一致。
Doped transition-metal dichalcogenides monolayers exhibit exciting magnetic properties for the benefit of two-dimensional spintronic devices. Using density functional theory (DFT) incorporating Hubbard-type of correction (DFT$+U$) to account for the electronic correlation, we study the magnetocrystalline anisotropy energy (MAE) characterizing Mn-doped MS$_2$ (M=Mo, W) monolayers. A single isolated Mn dopant exhibits a large perpendicular magnetic anisotropy of 35 meV (8 meV) in the case of Mn-doped WS$_2$ (MoS$_2$) monolayer. This value originates from the Mn in-plane orbitals degeneracy lifti…
This work reports on first principles calculations of the electronic and magnetic structure of tetragonal Heusler compounds with the composition Rh$_2$Fe$_{x}$Co$_{1-x}$Sb ($0\leq x\leq1$). It is found that the magnetic moments increase from 2 to 3.4~$μ_B$ and the Curie temperature decreases from 500 to 464~K with increasing Fe content $x$. The $3d$ transition metals make the main contribution to the magnetic moments, whereas Rh contributes only approximately 0.2~$μ_B$ per atom, independent of the composition. The paper focuses on the magnetocrystalline anisotropy of the borderline compounds R…
We report first-principles investigations of magnetocrystalline anisotropy energy (MCAE) oscillations as a function of capping layer thickness in Heusler alloy Co\textsubscript{2}FeAl/Ta heterostructures. Substantial oscillation is observed in FeAl-interface structure. According to $k$-space and band-decomposed charge density analyses, this oscillation is mainly attributed to the Fermi-energy-vicinal quantum well states (QWS) which are confined between Co\textsubscript{2}FeAl/Ta interface and Ta/vacuum surface. The smaller oscillation magnitude in the Co-interface structure can be explained by…
Using a realistic tight-binding Hamiltonian based on maximally localized Wannier functions, we investigate the two-ion magnetocrystalline anisotropy energy (MAE) in $L1_0$ transition metal compounds. MAE contributions from throughout the Brillouin zone are obtained using magnetic force theorem calculations with and without perturbation theory. The results from either method agree with one another, and both reflect features of the Fermi surface. The intra-sublattice and inter-sublattice contributions to MAE are evaluated using a Green's function method. We find that the sign of the inter-sublat…
Spinel-type CoFe$_2$O$_4$ is a ferrimagnetic insulator with the Néel temperature exceeding 790 K, and shows a strong cubic magnetocrystalline anisotropy (MCA) in bulk materials. However, when a CoFe$_2$O$_4$ film is grown on other materials, its magnetic properties are degraded so that so-called magnetically dead layers are expected to be formed in the interfacial region. We investigate how the magnetic anisotropy of CoFe$_2$O$_4$ is modified at the interface of CoFe$_2$O$_4$/Al$_2$O$_3$ bilayers grown on Si(111) using x-ray magnetic circular dichroism (XMCD). We find that the thinner CoFe$_2$…
Computational design of more efficient rare earth/transition metal (RE-TM) permanent magnets requires accurately calculating the magnetocrystalline anisotropy (MCA) at finite temperature, since this property places an upper bound on the coercivity. Here, we present a first-principles methodology to calculate the MCA of RE-TM magnets which fully accounts for the effects of temperature on the underlying electrons. The itinerant electron TM magnetism is described within the disordered local moment picture, and the localized RE-4f magnetism is described within crystal field theory. We use our mode…
Strain effects in [001] textured Co80Ir20 thin films with negative magnetocrystalline anisotropy
Instituto de Nanociencia y Nanotecnología Nodo Bariloche (CNEA - CONICET)（巴里洛切纳米科学技术研究所）；Instituto Balseiro (UNCuyo - CNEA)（巴尔塞罗研究所）；Departamento de Magnetismo y Materiales Magnéticos (CNEA)（磁性及磁性材料系）；Catalan Institute of Nanoscience and Nanotechnology (ICN2), CSIC and BIST（加泰罗尼亚纳米科学技术研究所）
In this study, the microscopic origins of the voltage-controlled magnetic anisotropy (VCMA) in 3d-ferromagnetic metals are revealed. Using in-situ X-ray fluorescence spectroscopy that provides a high quantum efficiency, electric-field-induced changes in orbital magnetic moment and magnetic dipole Tz terms in ultrathin Co films are demonstrated. An orbital magnetic moment difference of 0.013μB. was generated in the presence of electric fields of +(-)0.2 V/nm. The VCMA of Co was properly estimated by the induced change in orbital magnetic moment, according to the perturbation theory model. The i…
We systematically investigate the perpendicular magnetocrystalline anisotropy (MCA) in Co$-$Pt/Pd-based multilayers. Our magnetic measurement data shows that the asymmetric Co/Pd/Pt multilayer has a significantly larger perpendicular magnetic anisotropy (PMA) energy compared to the symmetric Co/Pt and Co/Pd multilayer samples. We further support this experiment by first principles calculations on the CoPt$_2$, CoPd$_2$, and CoPtPd, which are composite bulk materials that consist of three atomic layers in a unit cell, Pt/Co/Pt, Pd/Co/Pd, Pt/Co/Pd, respectively. By estimating the contribution of…
Inspired by the successful synthesis of two-dimensional (2D) V-based Janus dichloride monolayers with intrinsic ferromagnetism and high Curie temperature (T$_{c}$), the electronic structure, spin-valley splitting and magnetic anisotropy of Janus 2H-VSeS monolayers are investigated in detailed using first-principles calculations. The results show that the Janus 2H-VSeS monolayer exhibits a large valley splitting of 105meV, high T$_{c}$ of 278K and good magnetocrystalline anisotropy (0.31meV) contributed by the in-plane d$_{x^{2}-y^{2}}$/d$_{xy}$ orbitals of V atoms. The biaxial strain ($-$8%<$\…
Magnetocrystalline anisotropy at Heusler alloy$|$MgO interfaces have been studied using first principles calculations. It is found that Co terminated Co$_{2}$FeAl$|$MgO interfaces show perpendicular magnetic anisotropy up to 1.31 mJ/m$^2$, while those with FeAl termination exhibit in-plane magnetic anisotropy. Atomic layer resolved analysis indicates that the origin of perpendicular magnetic anisotropy in Co$_{2}$FeAl$|$MgO interfaces can be attributed to the out-of-plane orbital contributions of interfacial Co atoms. At the same time, Co$_{2}$MnGe and Co$_{2}$MnSi interfaced with MgO tend to …
We present a computational study of the compound Y(Co$_{1-x-y}$Fe$_x$Cu$_y$)$_5$ for 0 $\leq x,y \leq 0.2$. This compound was chosen as a prototype for investigating the cell boundary phase believed to play a key role in establishing the high coercivity of commercial Sm-Co 2:17 magnets. Using density-functional theory, we have calculated the magnetization and magnetocrystalline anisotropy at zero temperature for a range of compositions, modeling the doped compounds within the coherent potential approximation. We have also performed finite temperature calculations for YCo$_5$, Y(Co$_{0.838}$Cu$…
Understanding magnetocrystalline anisotropy (MCA) is fundamentally important for developing novel magnetic materials. Therefore, clarifying the relationship between MCA and local physical quantities observed by spectroscopic measurements, such as the orbital and quadrupole moments, is necessary. In this review, we discuss MCA and the distortion effects in magnetic materials with transition metals (TMs) based on the orbital and quadrupole moments, which are related to the spin-conserving and spin-flip terms in the second-order perturbation calculations, respectively. We revealed that orbital mo…
On the basis of density functional calculations, we report on a comprehensive study of the influences of atomic arrangement and Ni substitution for Al on the ground state structural and magnetic properties for Fe$_2$Ni$_{1+x}$Al$_{1-x}$ Heusler alloys. We discuss systematically the competition between five Heusler-type structures formed by shuffles of Fe and Ni atoms and their thermodynamic stability. All~Ni-rich Fe$_2$Ni$_{1+x}$Al$_{1-x}$ tend to decompose into a dual-phase mixture consisting of Fe$_2$NiAl and~FeNi. The~successive replacement of Ni by Al leads to a change of ground state stru…
Rh-terminated FeRh(001) film is known to be stable in a ferromagnetic (FM) state different from a G-type antiferromagnetic (G-AFM) bulk ground state, while an Fe-terminated FeRh(001) film has the same ground state as the bulk. In this paper, we investigate the magnetic properties of asymmetrically terminated FeRh(001) films: one surface is Fe-terminated and the other is Rh-terminated. Rh surface only ] (RhSO) FM state in asymmetrically terminated FeRh(001) film is identified to exhibit 40% increased perpendicular MCA energy as compare to that of the whole-layer (WL) FM state. This increased MC…
We present a thorough study on the magnetoanisotropic properties and magnetocaloric effect in the layered ferromagnetic Cr$_4$Te$_5$ single crystals by performing the critical behaviour analysis of magnetization isotherms. The critical exponents $β$=0.485(3), $γ$=1.202(5), and $δ$=3.52(3) with a Curie temperature of $T_C \approx 340.73(4)$ K are determined by the modified Arrott plots. We observe a large magnetocrystalline anisotropy K$_u$=330 kJ/$m^3$ at 3 K which gradually decreases with increasing temperature. Maximum entropy change -$ΔS_{M}^{max}$ and the relative cooling power (RCP) are f…
Using a first-principles fully relativistic scheme based on ultrasoft pseudopotentials and density functional perturbation theory, we study the magnetocrystalline anisotropy free energy of the ferromagnetic binary compound MnBi. We find that differences in the phonon dispersions due to the different orientations of the magnetization (in-plane and perpendicular to the plane) give a difference between the vibrational free energies of the high-temperature and low-temperature phases. This vibrational contribution to the magnetocrystalline anisotropy energy (MAE) constant, $K_u$, is non-negligible.…
Magnetotransport is investigated in thin films of the half-metallic ferrimagnet Mn$_2$Ru$_x$Ga in pulsed magnetic fields of up to 58 T. A non-vanishing Hall signal is observed over a broad temperature range, spanning the compensation temperature 155 K, where the net magnetic moment is strictly zero, the anomalous Hall conductivity is 6673 $Ω^{-1}.m^{-1}$ and the coercivity exceeds 9 T. Molecular field modelling is used to determine the intra- and inter-sublattice exchange constants and from the spin-flop transition we infer the anisotropy of the electrically active sublattice to be 216 kJ/m$^3…
We demonstrate that chiral skyrmionic magnetization configurations can be found as the minimum energy state in B20 thin film materials with easy-plane magnetocrystalline anisotropy with an applied magnetic field perpendicular to the film plane. Our observations contradict results from prior analytical work, but are compatible with recent experimental investigations. The size of the observed skyrmions increases with the easy-plane magnetocrystalline anisotropy. We use a full micromagnetic model including demagnetization and a three-dimensional geometry to find local energy minimum (metastable) …
