Magnetization processes caused by iron substitution in cubic laves phases

The magnetic properties of cubic Laves phases RE(Fe, M)₂, M = Al, Co, Rh are discussed. Pauli-paramagnetism is obtained for all three YM₂ compounds. The appearance of a percolation limit for the onset of long-range ferromagnetic order which depends strongly on the matrix susceptibility is characteristic for all investigated series Y (Fe, M)₂. Mictomagnetic behaviour can be deduced from magnetic, Mössbauer- and neutron depolarization measurements below the percolation limit. A Co moment of approximately 1 μ_B is induced in RECo₂ compounds, RE = Gd, Dy, Ho. On the contrary Rh has no magnetic moment in these compounds. Within the RE(Fe, Co)₂ series a Co moment is induced by both the RE and Fe atoms, whereas within RE(Fe, Rh)₂ the Rh atoms will only be influenced by the substituted Fe. In all compounds the spin of the heavy RE atoms couples antiparallel to the spin of the transition metal atoms. Local environment effects are important for all Fe containing series whereas the properties of RECo₂ compounds evidence itinerant electron metamagnetism.     

Theoretical study of the magnetic moments and anisotropy energy of CoRh nanoparticles

The role of size, structure and chemical order on the magnetic moments and magnetic anisotropy energy (MAE) of CoRh nanoparticles are studied in the framework of a self-consistent real-space tight-binding method. Our results show that a Rh core in a geometry having a large surface/volume ratio and with Co–Rh mixing at the interface is the most likely chemical arrangement. A local analysis reveals that the orbital and spin moments at the Co–Rh interface are largely responsible for the increase of the magnetic moments and magnetic anisotropy. Moreover, the local moments induced at the Rh atoms, which amount to about 20% of the moment per Co atom [ μ_Rh = (0.2–0.3) μ_B] and the orbital moments of Co atoms play a crucial role on the interpretation of experiment. The results are discussed in the context of the interplay between chemical order and magnetic properties.     

New phases and chemical short range order in co-deposited CoFe thin films with bcc structure: an NMR study

A ⁵⁹Co NMR study has been carried out on several series of co-evaporated Co₁-_xFe_x thin-film alloys prepared on MgO (001), GaAs (100), and GaAs (110) substrates at deposition temperatures between 175°C and 500°C. The sample thicknesses varied between 100 Å and 1000 Å and the alloy concentrations were in the range 0:1 < x < 0:3. X-ray diffraction and NMR show that the stability limits of the bcc phase in CoFe alloys is shifted from the x = 0:25 observed in the bulk alloys down to about x = 0:11 in thin films. For x = 0:27 and at the deposition temperature of 500°C, a new ordered phase has been stabilised where Co has two Fe atoms only in its first coordination shell. Other samples, grown at lower temperatures, also exhibit an exotic chemical short range order (CSRO) where Co coordinations with zero and two Fe neighbours dominate. A mixture of bcc Co (and not fcc Co as in the bulk alloys) and unknown ordered bcc intermetallics can account for the observed CSRO. Theoretical ground-state phases for the bcc lattice are considered in order to explain the observations.     

Temperature dependence of the magnetic hyperfine field at cerium impurity in Co

Perturbed gamma-gamma angular correlation (PAC) technique was used to measure the magnetic hyperfine field (B _hf ) at Ce impurity in Co using ¹⁴⁰La→ ¹⁴⁰Ce probe. The radioactive ¹⁴⁰La produced by neutron irradiation of lanthanum metal with thermal neutrons was introduced in Co by arc melting in argon atmosphere. The present measurements cover the temperature range from 4.2– 1300 K. Two pure magnetic interactions were observed at impurity sites, corresponding to a ferromagnetic ordering of Co moments in hcp and fcc phases. The temperature dependence of B _hf for both phases, however, shows a sharp deviation from an expected standard Brillouin-like behavior for the host magnetization. The results are discussed in terms of a simple molecular-field model where the localized moment at impurity ions as well as the conduction electron contributions to the hyperfine field are taken into account.     

On the origin of giant magnetocaloric effect and thermal hysteresis in multifunctional α-FeRh thin films

We report temperature and field dependent lattice structure, magnetic properties and magnetocaloric effect in epitaxial Fe₅₀Rh₅₀ thin films with (001) texture. Temperature-dependent XRD measurements reveal an irreversible first-order phase transition with 0.66% lattice change upon heating/cooling. First-principle calculation shows a state change of Rh from non-magnetic (0 μ_B) for antiferromagnetic phase to magnetic (0.93 μ_B) state for ferromagnetic phase. A jump of magnetization at temperature of 305 K and field more than 5 T indicates a field-assisted magnetic state change of Ru that contributes to the jump. Giant positive magnetic entropy change was confirmed by isothermal magnetization measurements and an in-situ temperature rise of 15 K. The magnetic state change of Rh between antiferromagnetic and ferromagnetic states is the main origin of giant magnetic entropy change and large thermal hysteresis observed.     

亚铁磁Heusler合金Mn2CoGa和Mn2CoAl掺杂Cr,Fe和Co的局域铁磁结构

通过实验和计算的方法研究了Mn₂CoM_xGa_1-x 和Mn₂CoM_xAl_1-x (M=Cr, Fe, Co)掺杂系列合金样品. 研究发现, 在共价作用的影响下, Fe和Co原子占A位, 使被取代的MnA (-2.1 μ_B)变成MnD (3.2 μ_B), 在最近邻的强交换作用下亚铁磁基体中形成了MnB-CoC-MnD局域铁磁性结构, 使分子磁矩的增量最高可达6.18 μ_B. Fe, Co 掺杂后建立同样的局域铁磁结构, 居里温度的变化趋势却不同. 实验观察到Mn₂Co_1+xAl_1-x中掺杂容忍度高达x=0.64, 远高于在Mn₂CoGa中(x=0.36)的结果; 以及随着Al的减少, 合金由B2有序向A2混乱转变等现象, 为共价作用对合金结构稳定的影响提供了证据. 磁测量中发现Cr掺杂后磁矩增量高达3.65 μ_B以及居里温度快速上升的反常现象, 意味着对占位规则的违背.     

笼状Au$lt;sub$gt;20$lt;/sub$gt;内掺$lt;i$gt;M$lt;/i$gt;$lt;sub$gt;13$lt;/sub$gt;($lt;i$gt;M$lt;/i$gt;=Fe，Ti)团簇磁性的密度泛函计算研究

采用密度泛函理论中的广义梯度近似方法,对M₁₃（M=Fe,Ti）以及M₁₃内掺Au₂₀团簇的几何结构和磁性进行了计算研究.结果表明：M₁₃和M₁₃内掺Au₂₀团簇的几何结构在0.006—0.05 nm误差范围内保持着I_h对称性.Fe₁₃团簇最低能态的总磁矩为44 μ_B,内掺到Au₂₀笼中后形成的Fe₁₃内掺Au₂₀团簇的最低能态总磁矩为38 μ_B,且Au原子与内掺Fe₁₃团簇之间存在着弱铁磁相互作用.Ti₁₃团簇在总磁矩为6 μ_B时能量最低,掺入Au₂₀笼后形成的Ti₁₃内掺Au₂₀团簇最低能态总磁矩是4 μ_B,内表面12个Ti原子与表面Au壳之间是弱铁磁相互作用,而与中心Ti原子之间是弱反铁磁相互作用.由于Au₂₀笼状外壳的影响,Fe₁₃内掺Au₂₀和Ti₁₃内掺Au₂₀团簇中Fe₁₃和Ti₁₃的磁矩比无金壳的Fe₁₃和Ti₁₃团簇的磁矩分别减少了6.81 μ_B和2.88 μ_B. 关键词： 几何结构 磁性 密度泛函理论     

A giant enhancement of magnetic moment in a ternary three-shell icosahedral cluster: Fe@Mn12@Au20

ABSTRACT

The average magnetic moment per atom of Mn₁₃ cluster is expected to be enhanced by doping or coating with a shell. Several ternary core–shell icosahedral clusters TM@Mn₁₂@Au₂₀ were constructed by combining substituting the central Mn with VIII elements (Fe, Co, Ni, Ru, Rh, Pd and Pt) and coating with a icosahedral Au₂₀ shell, and systematically studied by using the first-principles density functional method. Compared to Mn₁₃, Fe@Mn₁₂@Au₂₀ cluster shows a giant enhancement on total magnetic moment (52?µ_B) which can be greatly attributed to the ferromagnetic coupling between spin moments of atoms. Coating with Au₂₀ shell enlarged the average distances of TM-Mn and Mn-Mn and is a useful way to change the magnetic coupling style. By analysis of density of states and electron localisation functional, we can conclude that the weak hybridisation between Fe and Mn in Fe@Mn₁₂@Au₂₀ is propitious to maintain their original direction of spin moments of atoms and then form ferromagnetic coupling.     

Antiferromagnetic spin correlations in palladium-based Pd-Fe, Pd-Fe-Ag, and Pd-Fe-Rh magnetic alloys

The magnetic structure of Pd_1?x Fe_x (x=0.03, 0.06, 0.10, 0.15, and 0.20) alloys is investigated using the method of ⁵⁷Fe-Mössbauer spectroscopy. The distribution functions P(B _hf) of hyperfine magnetic fields have a discrete structure defined by variations of the contribution to B _hf from the magnetic moment of the neighboring Fe atoms. The anomalies of intensities of components of the functions P(B _hf), which increase with the concentration of iron, are indicative of the instability of configurations with a large total spin and of the formation of local spin configurations with the antiferromagnetic orientation of magnetic moments. The probability of formation of such configurations is defined by the competition of the ferromagnetic Fe-Pd exchange interaction with the direct antiferromagnetic exchange between the nearest neighboring atoms of Fe. An Ag or Rh impurity effectively induces the process of spin flipping, which explains the anomalously strong effect of impurities on the magnetic ordering temperature. The results confirm the presence in Pd-Fe alloys of perturbations of long-range ferromagnetic order revealed by neutron diffraction.     

M?ssbauer and XRD study of the Fe65Si35 alloy obtained by mechanical alloying

A study was made on the alloy Fe₆₅Si₃₅ using x-ray diffraction and M?ssbauer spectrometry. The alloy was obtained by mechanical alloying in a high energy planetary mill, with milling times of 15, 30, 50, 75 and 100?h. The results show that in the alloys two structural phases are present, a Fe-Si BCC disordered phase and ferromagnetic, and a Fe-Si SC phase, whose nature is paramagnetic and which decreases with milling time. In the temporal evolution of the milling two stages are differentiated: one between 15 and 75?h of milling, in which silicon atoms diffuse into the bcc matrix of iron and its effect is to reduce the hyperfine magnetic field; the other, after 75?h of milling, where the alloy is consolidated, the effect of the milling is only to increase the disorder of the system, increasing the magnetic order.     

Magnetic properties of PrCo2 and its ternary hydride PrCo2H4

Magnetization and susceptibility data on PrCo₂ and PrCo₂H₄ are presented. The ac susceptibility of PrCo₂ measured in zero dc field displays a sharp and high peak at T_c = (39.9 ± 0.2) K. The magnetization versus temperature curves show ferromagnetic behaviour for B >1 T, but display a maximum at lower values of the applied field. These results, together with the behaviour of the hysteresis loops at different temperatures below T_c, indicate that PrCo₂ orders ferromagnetically, the magnetic hardness increasing strongly for T → 0. The saturation moment at 4.2 K equals 3.9 μ_B per formula unit, as found from the magnetization curve measured in a pulsed-field magnet up to B = 30 T.Similar experiments on PrCo₂H₄ provide evidence that the introduction of hydrogen in PrCo₂ not only destroys the long-range atomic order, but also considerably reduces the ferromagnetic interactions. Such an effect of the hydrogen is commonly observed in cobalt intermetallics. Part of the PrCo₂H₄ is found to have decomposed into PrH₂ and free Co. The clusters of free Co atoms give rise to a maximum in the zero-field ac susceptibility versus temperature curves, similar as observed in spin glasses or magnetic glasses. By increasing the ac frequency, the maximum shifts to higher temperatures. The behavior can be explained in terms of the Néel model for superparamagnetic particles with randomly oriented local anisotropy axes.     

First principles study the ferromagnetic properties and electronic structure of boron doped ZnSe

Using the full-potential linearized augmented plane wave method with generalized gradient approximation, the magnetic properties and the electronic structure of the boron-doped ZnSe (zinc blende phase) are investigated. Spin polarization calculations show the magnetic moment of the 64-atoms supercell containing one B_Se (B_Zn) is 3.00 (0.015) μ_B. The density of states indicates the magnetic moments of the B_Se doped configuration mainly come from the doped boron atoms and a few from its neighboring zinc atoms. The ferromagnetic and antiferromagnetic calculations for several doped configurations suggest B_Se could induce stable ferromagnetic ground state in ZnSe hosts and ferromagnetic couplings exist between the doped boron atoms. Electronic structures show that B_Se is p-type ferromagnetic semiconductor and hole-mediated double exchange is responsible for the ferromagnetism, while the B_Zn doped configuration is n-type semiconductor. Relative shallow acceptor and donor levels indicate boron-doped ZnSe is ionized easily at working temperatures.     

Allowed regions of pair correlations and probabilities of multiparticle figures

Allowed regions are determined for pair correlations in A_yB_{1 ? y} solid solutions whose atoms are located at the sites of triangular, square, bcc, and fcc lattices. The problem of determining the probabilities of multiparticle figures is analytically solved with the inclusion of pair correlation ? in the location of nearest atoms for the A_yB_{1 ? y} solid solutions with triangular, square, bcc, and fcc lattices. It is shown that the presence of the correlation in the first coordination sphere of the A_yB_{1 ? y} solid solutions with the square and fcc lattices results in the appearance of the short-range order of the opposite sing in the second coordination sphere.     

On the stability of bcc Co in Co/Fe superlattices an NMR and XRD study

While RHEED observations show that 10 to 11 As is the stability limit for an open bcc Co layer when grown on an Fe substrate, our XRD and NMR studies have shown that, in MBE grown Co/Fe superlattices, cobalt can be stabilised in a bcc structure up to a critical Co thickness of 21 Ås. In order to understand this apparent discrepancy, NMR experiments have been carried out in Co_x/Fe_y multilayers with thickness varying in the range 5 Å < x < 42 Å and 24 Å < y < 60 Å, grown on GaAs (1 1 0) as well as on MgO (1 0 0) substrates. The analysis of the chemical short range order by NMR concludes that the larger bcc Co thickness observed in superlattices results from the formation of a rather homogeneous CoFe_20% bcc alloy which contains the supplementary 10–11 As of Co and which coexists with pure Co grains. The concentration of about 20% Fe in the alloyed part of the Co layer happens to be close to the stability limit for a bcc structure in the equilibrium phase diagram of bulk CoFe alloys. However, while a mixture of bcc and fcc phases is observed in bulk alloys, the bcc structure is preserved in all phases under the MBE growth conditions and below the critical thickness. Above the critical thickness amixture of bcc Co, bcc CoFe and hcp Co is observed.     

Magnetization and susceptibility of disordered alloy with competitive interactions

A model calculation of magnetization and susceptibility of disordered alloy (A _pB_{1 −p} ) where bothA andB represent the magnetic atoms is presented. It is based on the cluster-variational method where interactions within the clusters of all possible configurations are treated exactly and the rest of the interaction is replaced by an effective variational field. The frustration effect is introduced taking the exchange interactionsJ _AB orJ _BB or both to be antiferromagnetic whereas the exchangeJ _AA is ferromagnetic. The results are qualitatively similar to the observed behaviour of moment and susceptibility in some metallic glasses. The critical concentration for ferromagnetic state is determined in the presence of competitive interactions.     

Cr-Co-Ga Heusler合金新材料探索和物性研究

通过实验和计算研究了从Co₂CrGa到Cr₂CoGa一系列渐变成分合金(Co_50-xCr_x+25Ga₂₅,x=0—25) 的结构、磁性及输运性质.当Cr不断替代A位Co时,晶体结构逐渐从典型的L2₁结构过渡到Hg₂CuTi结构,晶格常数线性地增大0.69%.合金的磁性从Co_{2 关键词： CrCoGa Hesuler合金 KKR-CPA-LDA计算}     

Ferromagnetism in the high-pressure phases of (GaSb)1−x Mnx

The electrophysical and magnetic properties of recently discovered high-pressure phases in the GaSb-Mn system with simple cubic and tetragonal structures have been examined. It has been shown that samples with the primitive cubic structure for low temperatures are in the ferromagnetic state and the Curic temperature depends on the initial manganese content and reaches T _c = 280 K for x = 0.6. It has been shown that these samples for a manganese content x ≤ 0.5 are in the semiconducting state with large impurity conduction and pass to the metallic state as x increases. The GaSbMn phase with the tetragonal structure has ferromagnetic properties up to temperatures of T ～450 K (at which the phase begins to decay) and exhibits metallic properties. The magnetization at T = 77.3 K is equal to M = 0.58 μ_B and 0.28 μ_B per manganese ion for the simple cubic and tetragonal phases, respectively.     

On the interpretation of NMR experiments in CoGa alloys

We show that in Co_xGa_1?x alloys NMR data reported by Grover et al. in combination with existing magnetization data can be interpreted as follows. The group of atoms consisting of a Co antistructure atom and its eight nearest neighbours behaves as a magnetic entity. The (saturation) magnetic moment of the anti-structure atom (?1.6μ_B) is much larger than the corresponding moment on a neighbouring Co atom (?0.16 μ_B).     

The hyperfine magnetic field at57Fe and181Ta in Hf(Fe1−x Co x )2 system

The hyperfine magnetic field at⁵⁷Fe in the ferromagnetic Laves compounds Hf(Fe_1?x Co _x )₂ was measured by the Mössbauer effect method. The substitution of Fe atoms by Co atoms induces a gradual change ofB _hf(Fe) and a decrease in the magnetic moment values in Fe?Co sublattice. The perturbed angular correlation measurements of¹⁸¹Ta were carried out forX=0,X=0.1,X=0.55 at 300 K, andX=0.4 atT=400°C. An abrupt change ofB _hf (Ta) in 0<X<0.1 was observed.     

Electronic structure and magnetic states of crystalline and fullerene-like forms of nickel dichloride NiCl<Subscript>2</Subscript>

The electronic structure and magnetic properties of the crystalline and fullerene-like forms of nickel dichloride NiCl₂ are investigated in the framework of the local spin density functional theory. It is demonstrated that the band gap can be reproduced in the energy band spectrum of the NiCl₂ compound with inclusion of the magnetic ordering in the calculation of the band structure. The metamagnetic nature of the NiCl₂ dichloride (i.e., the transition from an antiferromagnetic phase to a ferromagnetic phase in a weak magnetic field) is explained in terms of a small difference (0.025 eV/cell) between the total energies of the ferromagnetic and antiferromagnetic phases. Polyhedral three-shell nanoparticles of the NiCl₂ compound exhibit magnetic properties (the magnetic moment of nickel lies in the range 2.0–2.3 μ_B). For isostructural nanoparticles of the FeCl₂ dichloride, the magnetic moment of iron is larger and falls in the range 4.2–4.5 μ_B, whereas nanoparticles of the CdCl₂ dichloride are found to be nonmagnetic. The results of analyzing the interatomic interactions indicate that the composition of fullerene-like nanoparticles of the dichlorides under investigation can deviate from the 1: 2 stoichiometric composition.