Peculiarities of hyperfine field formation in systems with a complicated magnetic order

First principles calculations of the local magnetic moments and parameters of hyperfine interactions were performed for the systems Fe₅SiC and Fe _x Al_{1 ? x} , and for multilayer Fe9/Cr5. The efficiency of using the first principles calculations in combination with Mössbauer spectroscopy experiments is demonstrated.     

Ab initio study of structural and magnetic properties of cubic Fe4N(0 0 1) surface

First-principles calculations are employed to study the structural and magnetic properties of fully-relaxed cubic Fe₄N(0 0 1) surfaces with both Fe₂- and Fe₂N-termination. The results of surface stability calculations show that the (0 0 1) surface of Fe₄N is most possibly existing with Fe₂N-termination. Slab structures have more localized features in the density of states especially for the Fe₂N-terminated surface due to structure relaxation. The average magnetic moments of Fe atoms increase with increasing thickness of slabs. The calculated interlayer distances indicate that the decreases of d₁₂ and d₂₃ result in stronger hybridization and shorter bond distances between Fe2 atom in the second layer and other atoms in surface or the third layers, which lead to variation of magnetic moments with different slab thicknesses.     

Frontier orbitals analysis and density-functional energetics for metal-substituted fullerene C58Fe2

The formation mechanism, geometric structures, and electronic properties of a metal-substituted fullerene C₅₈Fe₂ have been studied using frontier orbital theory (FOT) and density functional theory (DFT). FOT predicts that two Fe atoms prefer to substitute the two carbons of a [6,6] double bond of C₆₀ yielding a structure denoted as C₅₈Fe₂-3, which is different from the two equivalent substitution sites, i.e., the sites on the opposite of C₆₀ cage or in the nearest neighboring sites of a pentagonal ring for C₅₈X₂ (X=N and B), and also different from the cross sites of a hexagonal ring for C₅₈Si₂. Five possible structures of C₅₈Fe₂ are optimized using DFT to see whether FOT works. The DFT calculations support the prediction of FOT. The Mulliken charge of Fe atom in C₅₈Fe₂-3 shows that the two Fe atoms of C₅₈Fe₂-3 lose 0.70 electron to the carbons of the cage, and the net spin populations of Fe atom indicate that each Fe atom has 1.11 μ_B magnetic moments, while each of the four nearest neighboring carbons has magnetic moments. Thus, the two Fe atoms have ferromagnetic interaction with each other, and have weak antiferromagnetic interaction with their four nearest neighboring carbons, leaving 2.0 μ_B magnetic moments for the molecule.     

Structural and magnetic properties of Fe<Subscript>7−<Emphasis Type="Italic">n</Emphasis></Subscript>Pt<Subscript><Emphasis Type="Italic">n</Emphasis></Subscript> with <Emphasis Type="Italic">n</Emphasis> = 0, 1, 2, . . . 7, bimetallic clusters

An exhaustive study of the structural and magnetic properties of Fe_7?n Pt _n with n = 0, 1, 2, …7, bimetallic clusters is presented. Based on ab initio density functional theory that includes spin-orbit coupling (SOC) and graph theory, the ground state geometry, the local chemical order, and the orbital and spin magnetic moments are calculated. We show how the systems evolves from the 3-d Fe to the quasi-planar Pt clusters. These calculations show that SOC are necessary to describe correctly the composition dependence of the binding energy of these nanoalloys. We observe that the ground state geometries on the Fe rich side resemble the fcc structure adopted by bulk samples. Furthermore, we observe how the spin and orbital magnetic moments depend on the chemical concentration and chemical order. Based on these results, we estimated the magnetic anisotropy energy and found that the largest values correspond to some of the most symmetric structures, Fe₅Pt₂ and FePt₆. To determine the degree of non-collinearity, we define an index that shows that in FePt₆ the total magnetic moments, on each atom, are the less collinear.     

Atomic disorder and magnetism in Fe2TiSn alloy

An effect of local atomic disorder on the electronic structure and magnetic moments in Fe₂TiSn is studied. The band structure is calculated by the spin-polarised tight-binding linearised muffin tin orbital (TB LMTO). We found that the Fe₂TiSn alloy in which Fe occupy two FCC sublattices in L2₁-type structure is paramagnetic. The substitution of Fe atoms onto titanium or tin positions leads to an increase of the magnetic moment.     

Magnetic moments and hyperfine magnetic fields in ordered and disordered quasi-binary Fe<Subscript>75</Subscript>(Si<Subscript>1−<Emphasis Type="Italic">x</Emphasis></Subscript>Ge<Subscript>x</Subscript>)<Subscript>25</Subscript> alloys

Disordered and DO₃ type-ordered Fe₇₅(Si_1?xGe_x)₂₅ alloys are fabricated and investigated using x-ray diffraction, Mössbauer spectroscopy, and magnetic measurements. The variations in the magnetic and Mössbauer characteristics are interpreted using ab initio calculations of the electronic structure, magnetic moments, hyperfine magnetic fields, and isomer shifts. The main differences in the properties are related to the increase in the crystal lattice parameter when Si is replaced by Ge in ordered alloys and to a different behavior of the correlations in the Si and Ge positions in disordered alloys.     

Hyperfine interactions in Sc<Subscript>1−<Emphasis Type="Italic">x</Emphasis></Subscript>Y<Subscript>x</Subscript>Fe<Subscript>2</Subscript> cubic Laves alloys

Effects of hybridization of 3d bands of iron with 3d bands of scandium and 4d bands of yttrium in Sc_1?xY_xFe₂ cubic Laves alloys (0≤_x≤1) are studied by the nuclear magnetic resonance method. The concentration dependences of the lattice parameters a, saturation magnetization σ, and hyperfine fields at the ⁵⁷Fe, ⁴⁵Sc, and ⁸⁹Y nuclei—as well as the ²⁷Al impurity nuclei, whose atoms substitute iron atoms in the lattices of these alloys—are measured. The “local” and “induced” contributions to hyperfine fields at the ⁵⁷Fe nuclei are separated and the magnetic moments at iron atoms are estimated. It is found that the hybridization effect leads to the formation of magnetic moments at Sc and Y atoms (whose direction is opposite to the direction of the magnetic moment at iron atoms) and is responsible for the ferrimagnetic structure in Sc_1?xY_xFe₂ alloys.     

Dynamic susceptibility of reentrant Fe-rich inhomogeneous amorphous alloys

Melt-spun amorphous alloys of Fe₉₁Zr₉, Fe₉₁Zr₇B₂, Fe₉₀Zr₇B₃ and Fe₈₈Zr₈B₄ have been characterized by AC susceptibility at frequencies between 30 Hz and 10 KHz. The measurements reflect the existence of reentrant spin glass transitions below 40 K for all cases. The transition shift per frequency decade is large compared to the observed in conventional spin-glass alloys. The shift value increases with the boron content and becomes closer to values in fine-particle systems. We find that the relaxation in Fe₉₁Zr₉ follows a critical slowing down at the reentrant transition, with exponents and . The non-linear susceptibility displays a peak at the transition in this alloy, but wider than in canonical spin glasses. A Vogel-Fulcher (VF) activation process can explain the frequency variation in all the Fe-Zr-B alloys. The reduction of the ideal glass temperature in the VF approach, found in the higher Boron content alloys, is an indication of a superparamagnetic-like behavior. The behavior shown by these alloys is intermediate between a collective freezing and superparamagnetic-like relaxation. We propose that this is arising due to a heterogeneous spin structure. The inclusion of a reduced amount of B, affects the magnetic spin structure.Received: 13 May 2003, Published online: 22 September 2003PACS: 75.50.Lk Spin glasses and other random magnets - 75.50.Kj Amorphous and quasicrystalline magnetic materials - 75.40.Gb Dynamic properties (dynamic susceptibility, spin waves, spin diffusion, dynamic scaling, etc.)J.S. Garitaonandia: Present address: Dept. Física Aplicada, F. Ciencias, Universidad del País Vasco, Bilbao 48080, Spain     

Theoretical investigation of Mössbauer hyperfine interactions in ordered FeNi and disordered Fe–Ni alloys

Electronic structure spin-polarized calculations were performed for 79-atoms embedded clusters representing the ordered intermetallic compound FeNi, the fcc Fe-rich disordered alloy Fe₈₅Ni₁₅ in an antiferromagnetic (AFM) configuration, and the ferromagnetic (FM) disordered alloy Fe₅₀Ni₅₀. The spin-polarized discrete variational method (DVM) in Density Functional theory was employed. Spin magnetic moments, as well as the ⁵⁷Fe Mössbauer hyperfine parameters isomer shift and magnetic hyperfine fields, were obtained from the calculations. For FM Fe₅₀Ni₅₀, the effect of pressure on the hyperfine field and on the isomer shift was investigated, for three different local atomic configurations surrounding the ⁵⁷Fe probe atom. In the case of the isomer shift, the calculated values were compared to reported experimental data.     

First-principles study of the ferromagnetic and half-metallic properties of the fumarate-bridged polymer

Density-functional theory (DFT) with generalized gradient approximation (GGA) is applied to study the electronic structure and the magnetic properties of ferromagnet [Cu( -C₄H₂O₄)(NH₃)₂] _n (H₂O) _m . The density of states, the electronic band structure and the spin magnetic moment are calculated. The calculations reveal that the compound has a stable half-metal-ferromagnetic ground state, and that there exists a dominant ferromagnetic interaction arising from the alkoxo-bridged dimeric part of the compound. The spin magnetic moment 1.0 per molecule mainly comes from the Cu ion with little contribution from O, N, C anion.Received: 5 October 2003, Published online: 12 July 2004PACS: 75.50.Xx Molecular magnetsK.L. Yao: wl-zl41@163.com     

Magnetic states and exchange interaction in hexagonal MnFeAs: A first principles study

The electronic structure and magnetic states for hexagonal-MnFeAs have been studied by a first-principles density functional theory (DFT) calculation. The ground state is ferromagnetic and the calculated magnetic moments for Fe and Mn are 1.1 and 3.1μ_B, respectively, leading to a total magnetization of 4.1μ_B per formula unit due to the small negative moments of As atoms. The exchange interaction between Fe and Mn layers () is positive and tends to form the ferromagnetic ordering. On the other hand, the exchange interaction at the Fe-As₁ layer () is negative while that at the Mn-As₂ layer () is positive. The field induced first order magnetic transition at T_C is related to the competed exchange interaction in the compound.     

Electronic and magnetic properties of Fe<Subscript>2</Subscript>SiC

The electronic structure and magnetic properties of Fe₂SiC compound have been studiedusing the framework of an all-electron full-potential linearized augmented-plane wave(FP-LAPW) method within the local density (LSDA) and + U corrected(LSDA + U)approximations. An antiferromagnetic spin ordering of Fe atoms is shown to be the groundstate for this compound. From the electronic band structures and density of states (DOS),Fe₂SiC has ametallic character and from the analysis of the site and momentum projected densities, itis deduced that the bonding is achieved through hybridization of Fe-3d with C-2p states andFe-3d withSi-3pstates. It is also pointed out that the Fe-C bonding is more covalent than Fe-Si. In theFM phase, the spin polarized calculations indicate that the total magnetic moment ofFe₂SiC increasesfrom 0.41 to 4.33μ _B when the Hubbard U parameter for iron isconsidered.     

First-principles and Monte Carlo combinational study on Zn1−xCoxO diluted magnetic semiconductor

The electronic structures and magnetic properties of Zn_1−xCo_xO (x=5.55%,8.33%,12.5%) are studied using first-principles calculations in combination with Monte Carlo (MC) simulation. The combinational method makes possible a complete simulation from the microscopic magnetic interaction to macroscopic magnetic behavior. The calculated results from first principles indicate that the ferromagnetic ground state is stabilized by a half-metallic electronic structure which originates from the strong hybridization between Co 3d electrons and O 2p electrons. With the magnetic coupling strengths obtained from first-principles calculations, the MC simulation predicts the ferromagnetism of Zn_1−xCo_xO (x=5.55%,8.33%,12.5%) with , which is consistent with the experimental facts.     

Effect of Nitrogenation and Hydrogenation on the Magnetic Properties and Structure of the Sm<Subscript>2</Subscript>Fe<Subscript>17</Subscript> Alloy: Analysis of XMCD Data

Changes in the local magnetic and structural properties of Sm₂Fe₁₇ alloys at nitrogenation and hydrogenation of samples have been studied by the X-ray magnetic circular dichroism (XMCD) technique at the Fe K absorption edge and Sm L₃ absorption edge using synchrotron radiation. The results have been discussed in comparison with X-ray diffraction data and macroscopic vibration magnetometry measurements. The observed changes in XMCD spectra indicate a noticeable effect of nitrogenation on the local magnetic properties of sublattices of both iron and samarium, whereas hydrogenation of samples makes a small effect. The mentioned effects have been analyzed and discussed in terms of the effect of nitrogen (N) and hydrogen (H) interstitial atoms on Sm 5d and Fe 4p electronic states. The effect of nitrogenation is larger than the effect of hydrogenation because the volume expansion of the crystal lattice of initial Sm₂Fe₁₇ in the case of nitrogenation is larger than that in the case of hydrogenation. The studied local magnetization curves for samarium and iron sublattices in magnetic fields up to 17 T also indicate a strong increase in the magnetocrystalline anisotropy at nitrogenation.     

Oxidation and magnetic states of chalcopyrite CuFeS2: A first principles calculation

The ground state band structure, magnetic moments, charges and population numbers of electronic shells of Cu and Fe atoms have been calculated for chalcopyrite CuFeS₂ using density functional theory. The comparison between our calculation results and experimental data (X-ray photoemission, X-ray absorption and neutron diffraction spectroscopy) has been made. Our calculations predict a formal oxidation state for chalcopyrite as Cu¹⁺Fe³⁺S ₂ ^2? . However, the assignment of formal valence state to transition metal atoms appears to be oversimplified. It is anticipated that the valence state can be confirmed experimentally by nuclear magnetic and nuclear quadrupole resonance and Mössbauer spectroscopy methods.     

Nd2Fe14B的价电子结构分析和磁性计算

应用固体与分子经验电子理论计算了Nd₂Fe₁₄B的价电子结构、磁矩和居里温度,计算结果与实验值相符.计算表明:该合金的磁性与3d磁电子数成正比.从Fe(c)晶位到Fe(k₂)晶位磁矩增加,其机理源于价电子、哑对电子和3d磁电子之间的转化,有78%的哑对电子和18%的3d共价电子转化成了磁电子.居里温度和磁矩与Fe原子配位数成正比,与加权等同键数I^σ成反比,Nd原子 关键词： 2Fe₁₄B')" href="#">Nd₂Fe₁₄B 价电子结构 居里温度     

First-principles study of structural, electronic and magnetic properties in Cd1−xFexS diluted magnetic semiconductors

In this paper, we report theoretical investigations of structural, electronic and magnetic properties of ordered dilute ferromagnetic semiconductors Cd_1−xFe_xS with x=0.25, 0.5 and 0.75 in zinc blende (B3) phase using all-electron full-potential linear muffin tin orbital (FP-LMTO) calculations within the density functional theory and the generalized gradient approximation. The analysis of band structures, density of states, total energy, exchange interactions and magnetic moments reveals that both the alloys may exhibit a half-metallic ferromagnetism character. The value of calculated magnetic moment per Fe impurity atom is found to be 4 μ_B. Moreover, we found that p-d hybridization reduces the local magnetic moment of Fe from its free space charge value of 4 μ_B and produces small local magnetic moments on Cd and S sites.     

First-principle study of the structural, electronic, and magnetic properties of amorphous Fe-B alloys

The structural, electronic, and magnetic properties of amorphous Fe_100−xB_x alloys (x=9, 17, 25, 27.3, 33.3, 36.3) are investigated using first-principles calculations. In these amorphous alloys, the short-range order is manifested as a series of Fe- or B-centered polyhedra such as tricapped trigonal prism, icosahedron, and bcc-like structural unit. The electron densities of states of the amorphous alloys resemble those of crystalline Fe borides, which further confirm the similarity of the local order in the amorphous and crystalline phases. All B atoms carry small negative moments of about −0.1μ_B, while small negative moments are also found on very few Fe sites for the Fe-rich compositions (x=9, 17). The average magnetic moment per Fe atom decreases nonlinearly with increasing B composition, which can be associated with the nonlinear relationship between mass density and composition.     

Effect of doping by boron,carbon, and nitrogen atoms on the magnetic and photocatalytic properties of anatase

The effect of doping of titanium dioxide with the anatase structure by boron, carbon, and nitrogen atoms on the magnetic and optical properties and the electronic spectrum of this compound has been investigated using the ab initio tight-binding linear muffin-tin orbital (TB-LMTO) band-structure method in the local spin density approximation explicitly including Coulomb correlations (LSDA + U) in combination with the semiempirical extended Hückel theory (EHT) method. The LSDA + U calculations of the electronic structure, the imaginary part of the dielectric function, the total magnetic moments, and the magnetic moments at the impurity atoms have been carried out. The diagrams of the molecular orbitals of the clusters Ti₃ X (X = B, C, N) have been calculated and the pseudo-space images of the molecular orbitals of the clusters have been constructed. The effect of doping on the nature and origin of photocatalytic activity in the visible spectral range and the specific features of the generation of ferromagnetic interactions in doped anatase have been discussed based on the analysis of the obtained data. It has been shown that, in the sequence TiO_{2 ? y} N _y → TiO_{2 ? y} C _y → TiO_{2 ? y} B _y (y = 1/16), the photocatalytic activity can increase with the generation of electronic excitations with the participation of impurity bands. The calculated magnetic moments for boron and nitrogen atoms are equal to 1 μ_B, whereas the impurity carbon atoms are nonmagnetic.