Specific features of the electrical resistivity of half-metallic ferromagnets Fe2MeAl (Me = Ti,V, Cr,Mn, Fe,Ni)

The transport properties of half-metallic ferromagnetic Heusler alloys Fe₂MeAl (where Me = Ti, V, Cr, Mn, Fe, and Ni are 3d transition elements) have been measured in the temperature range of 4–900 K. The specific features in the behavior of the electrical resistivity have been considered in terms of the two-current conduction model, which takes into account the presence of an energy gap in the electron spectrum of the alloys near the Fermi level.     

Effect of low-valent atom substitution on electronic structure and magnetic properties of Fe1.5M0.5CoSi (M=V, Cr, Mn, Fe) Heusler alloys

Quaternary Heusler alloys Fe_1.5M_0.5CoSi with M=V, Cr, Mn and Fe have been investigated theoretically and experimentally. All of these samples crystallize in the ordered Heusler-type structure. The calculated electronic structure shows a pseudogap around E_F in the minority spin states of Fe₂CoSi. With the substitution of low-valent atoms for Fe, the majority antibonding peak is shifted to higher energy and a minority gap around the Fermi level is opened. High spin polarization ratio is obtained in Fe_1.5M_0.5CoSi (M=V, Cr, Mn) alloys. The calculated total spin moments decrease with decreasing number of valence electrons and follow the Slater-Pauling curve, which agree with the experimental results well. The Curie temperature decreases as M atom varies from Fe to V, but is always higher than 650 K, which is suitable for technical applications.     

Structural and magnetic properties of Ti12M clusters (M=Sc to Zn)

The geometries, electronic, and magnetic properties of the 3d atom doped icosahedron (ICO) Ti₁₂M (M=Sc to Zn), where a dopant atom replaces either the centra l(Ti₁₂M^c) or surface (Ti₁₂M^s) Ti atom in ICO Ti₁₃ cluster, have been systematically investigated by using the density functional theory. The structures of all the optimized Ti₁₂M^c and Ti₁₂M^s clusters are distorted ICO. Sc, Ni, Cu, and Zn atoms prefer to displace surface Ti atom, V, Cr, Mn, and Fe atoms prefer to displace central Ti atom. The position of impurity atom depends on the strength of the interaction between the central atom and the surface atoms. As compared to the pure Ti₁₃ cluster, Ti₁₂M^c and Ti₁₂M^s (M=V, Fe, Co, and Ni) clusters are more stable, Ti₁₂M^c and Ti₁₂M^s (M=Sc, Cr, Mn, Cu, and Zn) are less stable. Both Ti₁₂Ni^s and Ti₁₂Ni^c are magic clusters, which originate from their electronic as well as geometric closed shells. Because the exchange interaction prevails over the crystal field in Ti₁₂M clusters, the valence electrons fill molecular orbitals in terms of Hund’s rule of maximum spin.     

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.     

Temperature dependence of pre‐edge features in Ti K‐edge XANES spectra for ATiO3 (A = Ca and Sr), A2TiO4 (A = Mg and Fe), TiO2 rutile and TiO2 anatase

XANES (X‐ray absorption near‐edge structure) spectra of the Ti K‐edges of ATiO₃ (A = Ca and Sr), A₂TiO₄ (A = Mg and Fe), TiO₂ rutile and TiO₂ anatase were measured in the temperature range 20–900 K. Ti atoms for all samples were located in TiO₆ octahedral sites. The absorption intensity invariant point (AIIP) was found to be between the pre‐edge and post‐edge. After the AIIP, amplitudes damped due to Debye–Waller factor effects with temperature. Amplitudes in the pre‐edge region increased with temperature normally by thermal vibration. Use of the AIIP peak intensity as a standard point enables a quantitative comparison of the intensity of the pre‐edge peaks in various titanium compounds over a wide temperature range.     

内掺过渡金属非典型富勒烯M@C22(M=Sc, Ti, V, Cr, Mn, Fe, Co, Ni) 几何结构、电子结构、稳定性和磁性的密度泛函研究

采用密度泛函理论中广义梯度近似对非典型富勒烯C₂₂和过渡金属内掺衍生物M@C₂₂(M=Sc,Ti,V,Cr,Mn,Fe,Co和Ni)的几何结构和电子结构进行计算研究.发现非典型富勒烯C₂₂的基态结构是含有一个四碳环的单重态笼状结构.过渡金属原子的掺入明显提高了体系的稳定性. C-M键既有一定共价性又有一定离子性.磁性、能级图、轨道分布和态密度图分析表明: M原子的3d轨道和碳笼的C原子的原子轨道之间存在较强的轨道杂化. Ti, Cr, Fe和Ni内掺的结构出现磁性完全猝灭现象. Sc和碳笼间是弱反铁磁作用, V,Mn和Co与碳笼间是弱铁磁作用.     

Specific features of the electrical resistivity of half-metallic ferromagnets Co<Subscript>2</Subscript> <Emphasis Type="Italic">Me</Emphasis>Al (<Emphasis Type="Italic">Me</Emphasis> = Ti,V, Cr,Mn, Fe)

The transport properties of half-metallic ferromagnetic Heusler alloys Co₂MeAl (Me = Ti, V, Cr, Mn, Fe are transition 3d metals) have been measured in the temperature range of 4–900 K. The specific features of the behavior of the resistivity have been considered in the framework of the two-current model of conductivity that takes into account the existence of the energy gap in the electronic spectra of the alloys near the Fermi level of one of electron subbands that differs in the spin direction.     

Interfacial electronic structure and magnetoelectric effect in M/BaTiO3 (M=Ni,Fe) superlattices

Using first-principles density functional theory, we investigate the interfacial electronic structure and magnetoelectric effect in M/BaTiO₃ (M=Ni, Fe) superlattices, and find a novel type of interfacial magnetoelectric coupling mechanism in the Ni/BaTiO₃ interface. This magnetoelectric effect is determined by the change of magnetic moments on Ni atoms near the interface, instead of the induced moments on interfacial Ti atoms in Fe/BaTiO₃ system, which is also distinguished from the spin-polarized carriers screening mechanism. The underlying physics is the strong interface bonding and the pdσ-type magnetic interactions between Ni 3d and O 2p spins. Furthermore, there exists an extraordinary intralayer oscillation of magnetic moments within the Ni layers, which may be observed in experiments.     

First principle study of the cation vacancy in anatase TiO2

Based on first principle FP‐LAPW calculations, we have studied the electronic and magnetic properties of anatase TiO₂ with Ti cation vacancy. We find that the Ti cation vacancy defect can induce a magnetic moment of about 4μ_B/supercell. The magnetic moment mainly comes from p‐orbitals of O atoms which surround the Ti vacancy. We also find that the two Ti vacancies in anatase always coupled ferromagnetically. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

Galvanomagnetic properties of Heusler alloy Co<Subscript>2</Subscript><Emphasis Type="Italic">Y</Emphasis>Al (<Emphasis Type="Italic">Y</Emphasis> = Ti,V, Cr,Mn, Fe,and Ni)

The Hall effect and the magnetoresistance of ferromagnetic Heusler alloys Co₂ YAl, where Y = Ti, V, Cr, Mn, Fe, and Ni have been studied at T = 4.2 K in magnetic fields H ≤ 100 kOe. Normal R ₀ and anomalous R _S Hall coefficients are shown to be maximal in magnitudes in the middle of the 3d period of the periodic table of elements. Coefficient R ₀ changes the negative sign to positive sign in going from weak (Y = Ti, V) to strong (Y = Cr, Mn, Fe, and Ni) ferromagnetic alloys. Constant R _S is positive and proportional to ρ^2.9 in all the alloys. The magnetoresistance of the alloys is not higher than several percent and its magnitude is changed fairly significantly in the dependence on the number of valence electrons z; the magnetoresistance signs vary arbitrarily.     

High-field magnetization of band ferromagnets Co<Subscript>2</Subscript><Emphasis Type="Italic">Y</Emphasis>Al (<Emphasis Type="Italic">Y</Emphasis> = Ti,V, Cr,Mn, Fe,Ni)

The temperature dependences of the magnetization of ferromagnetic Heusler alloys Co₂ YAl, where Y = Ti, V, Cr, Mn, Fe, and Ni have been studied at H = 50 kOe in the range 2 K < T < 1100 K. It is shown that the high-field (H ≥ 20 kOe) magnetization is described within the Stoner model.     

Oxygen vacancy induced ferromagnetism in rutile TiO2–x

First‐principles LDA + U calculations have been performed to study the effects of oxygen vacancies (V_O) on the electronic structure and magnetism in undoped rutile TiO_2–x . Instead of treated as an adjustive parameter, the value of U was determined by constrained‐density‐functional calculations. The calculated electronic structure reveals that the valence electrons released by V_O would occupy mainly the neighboring Ti:3d orbital which then becomes spin‐polarized due to intra‐atomic exchange interaction, thereby giving rise to the half‐metallic ferromagnetism. The magnetization induced by V_O in rutile TiO_2–x is almost proportional to the V_O concentration (x) for x > 0.0625, and becomes 0 for x ≤ 0.0417. (© 2009 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

Density functional study of the half-metallic ferromagnetism in Co-based Heusler alloys Co2MSn (M = Ti, Zr, Hf) using LSDA and GGA

The half-metallic state in the Heusler alloys Co₂MSn (M = Ti, Zr, Hf) was studied by means of first principles calculation, using both, the Local Spin Density Approximation (LSDA) and the Generalized Gradient Approximation (GGA) to the exchange-correlation energy. While the GGA calculation shows that the three alloys are half-metallic ferromagnets, the LSDA results show that they are ferromagnetic but not half-metallic systems. The difference between the exchange-correlation functionals is analyzed through the electronic structure of the alloys. The origin of the gap in the minority spin channel for GGA calculations is discussed.     

Electronic structure and hot carrier relaxation in ⟨001⟩ anatase TiO2 nanowire

We present an electronic structure and non-adiabatic excited state dynamics study of ?001? anatase TiO₂ nanowire (NW) by combining density matrix formalism and ab initio electronic structure calculations. Our results show that quantum confinement increases the energy gap as the dimension of TiO₂ is reduced from the bulk to a NW with a diameter of several nanometres and that the probability of electronic transitions induced by lattice vibrations for the NW follows band gap law. The electron non-radiative relaxation to the bottom of the conduction band is involving Ti 3d orbitals, while the hole non-radiative relaxation of holes to the top of the valence band occurs by subsequent occupation of O 2p orbitals.     

Site and probe dependence of hyperfine magnetic field in L21 Heusler alloys X2MnZ (X=Ni,Cu, Rh,Pd and Z=Ga,Ge, In,Sn, Pb)

Results of TDPAC and Mössbauer measurements of hyperfine magnetic fields in L2₁ Heusler alloys X₂MnZ are given. TDPAC utilized Cd-111 from In-111 at the Z site and Ag-111 at the X site, and Ru-99 from Rh-99 at the X site. Mössbauer studies utilized Sn-119 at the Z site or at the Mn site. A compilation of hmf values is presented, and estimates of the polarized electron density are given for 1 nn, 2 nn, and 3 nn of the Mn ions in these alloys.     

Magnetic hyperfine fields in Heusler alloys Co YZ (Y=Ti,Zr; Z=Al,Ga,Sn)

Magnetic hyperfine fields (mhf) acting on Ta at the Ti and Zr sites have been measured in Heusler alloys Co₂TiAl(Ga,Sn) and Co₂ZrAl(Sn) by the TDPAC technique utilizing the 133–482 keV gamma cascade in¹⁸¹Hf. Curie temperatures of all the alloys have also been measured using a vibrating sample magnetometer. Present data together with the existing results on the Co₂HfAl(Ga,Sn) are discussed and compared with the mhf systematics in Heusler alloys.work partially supported by CNEN and CNPq     

A DFT study on small M-doped titanium (M = V, Fe, Ni) clusters: structures, chemical bonds and magnetic properties

The equilibrium structures, electronic properties of bimetallic Ti_1-4M (M=V, Fe, Ni) clusters are investigated by using the density functional method within generalized gradient approximation in conjunction with the valence basis set. Considering the spin multiplicity effect, the geometries with different spins are optimized to find the ground states. For the ground states, the natural bonding orbital analysis (NBO) is performed and shows that the 4s electrons always transfer to the 3d orbital in the bonding atoms so that 4s and 3d orbitals hybridize with each other. The electron transfers from Ti atoms to the ‘impurity’ atoms (V, Fe, and Ni) are also found. The two kinds of electron transfer mechanisms are considered to be the contributor for the stabilities of the studied clusters. The Wiberg bond order and AIM (atoms in molecules) analyses indicate that the relative stabilities of chemical bonds are: $\text{Ti-V/Ti-Fe} > \text{Ti-Ti} > \text{Ti-Ni}$\text{Ti-V/Ti-Fe} > \text{Ti-Ti} > \text{Ti-Ni}. The spin magnetic moments are found to be mostly located at Ti atoms. Several clusters like Ti₂V, Ti₃V, Ti₃Ni and Ti₄Ni present the high moments.     

Spin glass behavior in the new amorphous alloys M2SnTe4 (M=Cr,Mn, Fe)

The amorphous alloys M₂SnTe₄ (M=Cr, Mn, Fe) are prepared by a new method involving the oxidation of main group polyanions (Zintl anions) by transition metal cations in solution at or below room temperature. The M₂SnTe₄ materials undergo a transition to a spin glass state at 12 K ? T_f ? 20 K and were characterized by dc magnetization, ⁵⁷Fe and ¹¹⁹Sn Mossbauer and x-ray diffraction measurements as well as the behavior of the remanent magnetization.     

Nd1.9M0.1Fe12Co2B,M = Ti or Hf as a material for permanent magnets

Magnetic properties (saturation magnetizations, anisotropy fields and Curie temperatures) of the alloys of the composition Nd_1.9M_0.1Fe₁₂Co₂B, with M = Ti and Hf are presented. All of the compounds crystallize in the tetragonal Nd₂Fe₁₄B structure. With substitution of Nd by Ti or Hf, the saturation moment and Curie temperature decrease, but the anisotropy fields, H_A, are found to increase significantly. Theoretical energy products are reduced from 65 to 63 MGOe when Nd is replaced by Ti or Hf to the extent of x = 0.1.