Ferromagnetism induced by double impurities Mn and Cr in 3C–SiC

Using first principles calculations based on KKR Korringa Kohn Rostoker method related to the Coherent Potential Approximation (CPA), we have investigated the magnetic properties of silicon-carbide doped by transition metals (TM). In addition, for some concentrations of the TM elements (Mn, Cr), we have found that the ferromagnetic states appear in the 3C–Si_1?x?yMnxCr_yC system. Moreover, the total magnetic moment of 3C–Si_1?xTM_xC increases with increasing TM (TM?=?Mn or Cr) concentrations. As well, our results indicate that the Curie temperature of 3C–Si_1?xTM_xC and 3C–Si_1?x?yMnxCr_yC increases with increasing transition metal concentration. Finally, we have found that the double exchange interaction between Cr and Mn is the mechanism responsible for the ferromagnetism in 3C–Si_1?xTM_xC and 3C–Si_1?x?yMn_xCr_yC systems.     

Structural,electronic and magnetic properties of hcp Fe,Co and Ni nanowires encapsulated in zigzag carbon nanotubes

The structural, electronic and magnetic properties of hcp transition metal (TM = Fe, Co or Ni) nanowires TM₄ encapsulated inside zigzag nanotubes C(m, 0) (m = 7, 8, 9, 10, 11 or 12), along with TM _n (n = 4, 10 or 13) encapsulated inside C(12, 0), have been systematically investigated using the first-principle calculations. The results show that the TM nanowires can be inserted inside a variety of zigzag carbon nanotubes (CNTs) exothermically, except from the systems TM₄@(7, 0) and TM₁₃@(12, 0) which are endothermic. The charge is transferred from TM nanowires to CNTs, and the transferred charge increases with decreasing CNT diameter or increasing nanowire thickness. The magnetic moments of hybrid systems are smaller than those of the freestanding TM nanowires, especially for the atoms on the outermost shell of the nanowires. The magnetic moment per TM atom of TM/CNT system increases with increasing CNT diameter or decreasing nanowire thickness. Both the density of states and spin charge density analysis show that the spin polarization and the magnetic moments of all hybrid systems mainly originate from the TM nanowires, implying these systems can be applied in magnetic data storage devices.     

Magnetic phase transition in TbMn2Ge2

The crystal and magnetic stucture of TbMn₂Ge₂ are determined by neutron diffraction using a powder sample. The crystal structure of this compound is of the ThCr₂Si₂ type with small mixing of Mn and Ge atoms between 4(d) and 4(e) positions. At RT the antiferromagnetic collinear structure consist of a+?+? sequence of ferromagnetic layers of Mn atoms with the magnetic moment parallel to the c-axis. At 85 K, the ferromagnetic ordering within the Tb sublattice is observed. The magnetic moment (～7.7 μ_B) is parallel to the c-axis. At 4.2 K additional reflections are observed, which correspond to antiferromagnetic components in a monoclinic unit cell.     

Spin-polarized calculations of electronic structures in ferromagnetic and antiferromagnetic Zn0.75TM0.25Se (TM=Cr,Fe, Co and Ni)

In this work, we aim to examine the spin-polarized electronic band structures, the local densities of states as well as the magnetism of Zn_1−xTM_xSe (TM=Cr, Fe, Co and Ni) diluted magnetic semiconductors in the ferromagnetic (FM) and antiferromagnetic (AFM) phases, and with 25% of TM. The calculations are performed by the developed full-potential augmented plane wave plus local orbitals method within the spin density functional theory. As exchange-correlation potential we used the generalized gradient approximation (GGA) form. We treated the ferromagnetic and antiferromagnetic phases and we found that all compounds are stable in the ferromagnetic structure. Structural properties are computed after total energy minimization. Our results show that the cohesive energies of Zn_0.75TM_0.25Se are greater than that of zinc blende ZnSe. We discuss the electronic structures, total and partial densities of states, local moments and the p–d exchange splitting. Furthermore, we found that p–d hybridization reduces the local magnetic moment of TM and produces small local magnetic moments on the nonmagnetic Zn and Se sites. We found also that in the AFM phase the TM local magnetic moments are smaller than in the FM phase; this is due to the greater interaction of the TM d-up and d-down orbitals.     

The magnetic and hyperfine properties of iron in silicon carbide

The magnetic and hyperfine properties of iron impurities in 3C- and 6H- silicon-carbide are calculated using the abinitio method of full-potential linear-augmented-plane-waves. The iron atoms are introduced at substitutional carbon, Fe _C , and silicon, Fe _Si , sites as well as at the tetrahedral interstitial sites with four nearest neighbours carbon atoms, Fe _I (C), and four nearest neighbours silicon atoms, Fe _I (Si). The effect of introducing vacancies at the neighbours of these sites is also studied. Fe atoms with complete neighbors substituted at Si or C sites are found to be nonmagnetic, while Fe atoms at interstitial sites are magnetic. Introduction of a vacancy at a neighboring site reverse the picture.     

Electronic structure and magnetism of R(Fe,Si)12 (R = Y, Nd)

The newly developed full-potential linearized augmented plane wave (LAPW) and local orbitals (lo) based on standard APW methods are briefly introduced, and the structure and magnetic properties of R(Fe, Si)₁₂ compounds (R = Y, Nd) are calculated using the method. The distribution of Si at different sites is analyzed based on total energy of one crystal unit with structure having been optimized. The characters of magnetic moments, total density of states (TDOS) and partial density of states (PDOS) for different crystal sites Si occupies are obtained and analyzed. The results show that the total magnetic moments of RFe₁₀Si₂ (R = Y, Nd) are larger than those of RFe₁₀ M ₂ (M = Ti, V, Cr, Mn, Mo and W) and the hybridization mechanism is seen as follows. Si(8j) reduce the magnetic moments of Fe at three sites, however, Si(8f) mainly reduce the magnetic moments of Fe(8i) and Fe(8j) atoms. The Curie temperature is markedly enhanced by the introduction of Si atoms according to spin fluctuation of DOS at Fermi level.     

Y(Mn1-xCox)12磁结构的中子衍射分析

在研究Y(Mn_1-xCo_x)₁₂晶体结构的基础上,为了分析这种化合物的磁结构,我们挑选了不同成分的试样,在液氮温度下作了中子衍射测量。实验上测到的磁有序超结构峰可以用YMn₁₂单胞指标化为h十k+l=2n+1。使用各种可能的磁结构模型对数据进行了分析,根据计算强度与观测强度的最佳拟合,得出了Y(Mn_1-xCo_x)₁₂的磁结构随x变化的某些结论。 关键词：     

Local magnetic ordering of Fe impurities in Pd2MnSn

Mössbauer effect of Fe⁵⁷ embedded as very dilute substitutional impurities in Pd₂MnSn was studied. The impurities are seen to replace the three elements in the alloy. Although the Curie temperature of the alloy is 189K, well below the room temperature, the Mössbauer spectrum recorded at room temperature consisted of two distinct 6-finger magnetic hyperfine spectra and a single unsplit line. One of the 6-finger patterns which corresponds to an internal magnetic field ofH _int=?375 kOe is inferred to arise due to local magnetic coupling of the localized magnetic moments of Fe impurities at the Pd sites with those of the 4 Mn first nearest neighbours of the Fe impurities. The other 6-finger pattern which corresponds to an internal magnetic field ofH _int=?335 kOe is inferred to arise due to the local magnetic coupling of the localized magnetic moments of the Fe impurities at the Sn sites with those of the 6 Mn second nearest neighboours of the Fe impurities. The difference in the internal magnetic fields observed at the Pd and Sn sites in the alloy could be understood qualitatively, on the basis of RKKY theory, as arising due to the different conduction electron polarization contributions to the net internal magnetic field at the Fe impurity sites. The results of the measurements suggest that the localized magnetic moments of Fe⁵⁷ impurities at Pd and Sn sites are antiferromagnetically coupled with the moments of their neighbouring Mn atoms.     

Transferred hyperfine fields at 119Sn in Fe1−xMxSn [M≡Mn, Co and Ni]

The transferred hyperfine fields at ¹¹⁹Sn, using Mössbauer spectroscopy are reported for the hexagonal B-35 compounds with a general formula Fe_1?xM_xSn, where MMn, Co and Ni. In these compounds, Sn atoms occupy two crystallographically inequivalent sites. For FeSn the observed spectrum consists of a quadrupole doublet and a magnetic pattern corresponding to 2(d) and 2(a) sites respectively. The data have been analysed to resolve the controversy regarding hyperfine parameters. On replacing Fe by Mn atoms, additional lines appear in the higher velocity region of the Mössbauer spectrum and the intensity of the nuclear Zeeman pattern increases at the expense of quadrupole doublet. The resulting Mössbauer spectra have been analysed by taking only the nearest neighbour interactions into account. This analysis shows that on replacing each Fe atom by a Mn atom, the hyperfine field at 1(a) Sn site increases by about 40 kOe and a field of about 35 kOe is produced at the 2(d) Sn sites. Further, from the nuclear Zeeman pattern for 2(d) sites, the sign of quadropole splitting for these sites could also be determined and was found to be positive. However, the substitution of Co and Ni in place of Fe atoms results in a broad unresolved pattern suggesting that the hyperfine field at the 1(a) sites decreases and a finite field develops at the 2(d) site. The origin of transferred hyperfine fields at the two inequivalent Sn sites is discussed, the magnetic transition temperatures of these compounds have been estimated and the magnetic moments of M-atoms have been inferred.     

55Mn nuclear magnetic resonance study of high-pressure synthesized hexagonal DyMn2, TbMn2 and GdMn2

The ground state magnetic properties of high-pressure synthesized Laves phase compounds with the hexagonal C14 structure, DyMn₂, TbMn₂ and GdMn₂, were investigated by ⁵⁵Mn nuclear magnetic resonance technique and compared with those of the equilibrium phases with the cubic C15 structure. We observed two different signals in zero field for DyMn₂, which are just the same as those for the C15 phase, indicating the coexistence of magnetic and non-magnetic manganese sites. For TbMn₂, a zero-field spectrum with two peaks was observed in the frequency range below 80 MHz, suggesting that the manganese moment becomes unstable and that manganese atoms are partially non-magnetic, which is in contrast to large and stable magnetic moments in the C15 phase. For GdMn₂, a broad zero-field spectrum was observed just in the same frequency range as that of the C15 phase, indicating that all manganese atoms have stable large moments.     

Chemical order in off-stoichiometric Ni–Mn–Ga ferromagnetic shape-memory alloys studied with neutron diffraction

The chemical order of three off-stoichiometry Ni–Mn–Ga compositions has been measured in the austenitic phase using powder and single-crystal neutron diffraction. The compositions studied, 48–52 at.% nickel, having excess manganese and deficient in gallium, are of technical interest due to the observed large room-temperature, magnetic-field-induced strain. It has been determined that compositions with less than 50% nickel have the excess Mn atoms occupying Ni and Ga sites. Compositions enriched in nickel are best fit with Ni atoms in excess of 50% occupying Mn sites while the excess and displaced Mn occupy Ga sites. The saturation magnetic moments calculated from the site occupations determined here and using Ni and Mn moments reported for Ni₂MnGa, agree within 4% with the low-temperature measured moments.     

Chemical order and magnetic properties of the Ni2−xMnSb system

The results of extensive magnetisation, X-ray and neutron powder diffraction measurements on the intermetallic compound series Ni_2-xMnSb, for 0?x?1, are reported. For x ?0.4, a high degree in the C1_b structure is observed, but for x?0.3, some disorder is evident. The series is ferromagnetic, with Curie temperatures rising from 368 to 732 K with decreasing nickel concentration. The magnetic moments all lie in the range (4.0±0.3)μ_B, with a maximum at a composition near x=0.45. The magnetic moments are largely associated with the ordered manganese sites, but it is possible that a small negative moment ?0.25μ_B may be associated with the “nickel sites” for x?0.3. This latter moment may be accounted for by disordered Mn atoms antiferromagnetically aligned.     

Electronic structures and local magnetic moments in ferromagnetic and antiferromagnetic FexRh1−x alloys

Ground-state magnetic properties of ordered FeRh alloys are discussed by using the realistic canonical d-band model within the Hartree-Fock and coherent potential approximations. Local magnetic moments of Fe and Rh atoms in ferromagnetic and antiferromagnetic Fe_xRh_1-x alloys are computed as a function of x, the Fe concentration. Calculated results are in good agreement with the neutron-diffraction data. The band-energy calculation indicates that in Fe-rich alloys excess Fe atoms substituted on Rh sites having larger magnetic moments than Rh atoms, play an important role in the antiferromagnetic to ferromagnetic transition observed at low temperatures.     

Magnetic properties of heusler alloys Ni3−xMnxSn

Heusler alloys with composition corresponding to x = 1, 1.2, 1.3, 1.5, 1.65, 1.8 and 1.9 have been prepared. The saturation magnetization and the paramagnetic moment show a maximum at x = 1.3. The manganese atoms are distributed over octahedral and tetrahedral sites with different magnetic moments (μ_ferro(oct.) = 4μ_B, μ_ferro(tetr.) = 0μ_B). Furthermore there is a certain degree of Mn/Sn disorder with Mn atoms on Sn-sites coupled antiferromagnetically to the Mn sublattice. Using a x_g versus 1/H plot, considerable temperature independent paramagnetism is found far below the Curie-temperature (80 K).     

Site preference and magnetism of Fe3−xCrxAl0.5Si0.5

In order to gain better insight into the origin of the observed differences between Fe_3−xCr_xAl and Fe_3−xCr_xSi, alloys of Fe_3−xCr_xAl_0.5Si_0.5 (x=0, 0.125, 0.250, 0.375 and 0.5) were prepared and studied by means of X-ray and neutron diffraction as well as by magnetization measurements. Electronic structure calculations of these alloys have been performed by means of TB-LMTO-ASA method. It was expected, and experimentally verified, that the presence of silicon and aluminum atoms in 1:1 proportion will result in the independence of the lattice parameter on the iron/chromium concentration. All samples have been proved to be a single phase of the DO₃-type of structure. Theoretical and experimental results indicate that chromium atoms locate preferentially in B sublattice. Cr magnetic moments are oriented antiparallel to Fe magnetic moments. Neutron measurements show a linear dependence of the magnetic moments of Fe(A,C), Fe(B) and Cr(B) as a function of Cr concentration. However the calculated total magnetic moment decreases faster with chromium content than indicated by the experiment.     

Magnetic and electric properties of transition-metal doped wurtzite CdSe from first-principles calculations

The geometrical structures of Cd_0.75TM_0.25Se (TM = Ti, V, Cr and Mn) are optimized, and then their electric and magnetic properties are investigated by performing first-principles calculations within the generalized gradient approximation for the exchange--correlation function based on density functional theory. Cd_0.75TM_0.25Se (TM = Ti and V) are found to have high spin-polarization near 100% at the Fermi level. Cd_0.75TM_0.25Se (TM = Cr and Mn) are half-metallic ferromagnets whose spin-polarization at the Fermi level is absolutely +100%. The supercell magnetic moments of Cd_0.75Cr_0.25Se and Cd_0.75Mn_0.25Se are 4.00 and 5.00~μ_B, which arise mainly from Cr-ions and Mn-ions, respectively. The half-metallicity of Cd_0.75Cr_0.25Se is more stable than that of Cd_0.75Mn_0.25Se. The electronic structures of Cr-ions and Mn-ions are Cr e_g²↑ t_2g²↑ and Mn e_g²↑ t_2g³↑, respectively.     

Structural, electronic and magnetic properties of Mn, Co, Ni in Gen for (n=1-13)

The structural, electronic and magnetic properties of TMGe_n (TM=Mn, Co, Ni; n=1-13) have been investigated using spin polarized density functional theory. The transition metal (TM) atom prefers to occupy surface positions for n<9 and endohedral positions for n≥9. The critical size of the cluster to form endohedral complexes is at n=9, 10 and 11 for Mn, Co and Ni respectively. The binding energy of TMGe_n clusters increases with increase in cluster size. The Ni doped Ge_n clusters have shown higher stability as compared to Mn and Co doped Ge_n clusters. The HOMO-LUMO gap for spin up and down electronic states of Ge_n clusters is found to change significantly on TM doping. The magnetic moment in TMGe_n is introduced due to the presence of TM. The magnetic moment is mainly localized at the TM site and neighbouring Ge atoms. The magnetic moment is quenched in NiGe_n clusters for all n except for n=2, 4 and 8.     

Effect of the main-group elements on the electronic structures and magnetic properties of Heusler alloys Mn2NiZ (Z=In, Sn, Sb)

The magnetic properties and electronic structure of Mn₂NiZ (Z=In, Sn, Sb) have been studied. The magnetic structure of these alloys is mainly determined by the main-group element Z instead of the distance between the Mn atoms. Electronic structure calculations suggest that Mn₂NiIn and Mn₂NiSn are both ferrimagnets with antiparallel alignment between the Mn moments. But this antiferromagnetic coupling is weakened by the increasing number of valence electrons of the Z atoms. When it comes to Mn₂NiSb, a ferromagnetic coupling between the Mn atoms is observed. Mn₂NiSn and Mn₂NiSb have been synthesized successfully. Their M_s at 5 K agree well with the theoretical value.     

Enhanced gas-sensing performance of graphene by doping transition metal atoms: A first-principles study

By performing the first-principles calculations, we investigated the sensitivity and selectivity of transitional metal (TM, TMSc, Ti, V, Cr and Mn) atoms doped graphene toward NO molecule. We firstly calculated the atomic structures, electronic structures and magnetic properties of TM-doped graphene, then studied the adsorptions of NO, N₂ and O₂ molecules on the TM-doped graphene. By comparing the change of electrical conductivity and magnetic moments after the adsorption of these molecules, we found that the Sc-, Ti- and Mn-doped graphene are the potential candidates in the applications of gas sensor for detection NO molecule.     

A neutron diffraction and Mössbauer study of NdFe9.25Si1.75Cx compounds

The crystallographic structures, magnetic properties and hyperfine interactions of NdFe_9.25Si_1.75C_x have been studied using neutron diffraction, magnetic and ⁵⁷Fe Mössbauer spectra measurements. The refinement of the powder neutron diffraction demonstrates that NdFe_9.25Si_1.75C_1.5 crystallizes in the BaCd₁₁-type structure with space group I4₁/amd and four formula units per unit cell. Nd atoms occupy 4a sites, and Fe atoms distribute on 4b, 8d and 32i sites. Si and C atoms occupy 8d and 8c sites, respectively. The saturation magnetization, the isomer shift (IS) and the hyperfine field reach their highest values at the carbon content x=1.0. With a set of phenomenological formulas, the contribution of the magneto-volume effect and the chemical bonding effect to the hyperfine parameters are successfully separated. The pure magneto-volume effect and the pure chemical bonding effect influence the hyperfine field and the IS differently. The former one increases both of them and the latter one decreases them. This is consistent with the rather strong bond between Fe(32i) and C(8c).