Penetration depths of superconducting U6X (X = Fe,Co, Mn)

The penetration depths, λ(T), of the heavy-fermion uranium-based superconductors U₆X (X = Fe, Co, Mn) have been measured as a function of temperature at ∼ 35 MHz. It was found that the temperature dependence of λ(T) for these compounds agrees well with the BCS theory. However, the values of λ(0) are large. By comparing the Slater-Pauling curve of the X elements with λ(0)^-1 for the U₆X superconductors, we have found that λ(0)^-1 is proportional to the saturation spin moments of elemental X, suggesting that there is a correlation between the superconductivity of these U₆X superconductors and the magnetic nature of the X elements.     

Properties of hexagonal Al2Ge2RE (RE=Y,La,Ce,Nd,Eu,Gd,Tb,Y b and Lu) : A first-principles study

In this work, we present a study of the structural, elastic and electronic properties of the Al₂Ge₂RE (RE=Y, La, Ce, Nd, Eu, Gd, Tb, Yb and Lu) through the approaches of generalized gradient approximation (GGA) and local spin density approximation with the Hubbard energy (LSDA+U) based on density-functional theory. For most of the compounds (RE=Y, La, Ce, Nd, Eu, Yb and Lu), the results of the structural constants calculated from the approach of LSDA+U are in good agreement with the reported experimental data. Both the approaches of GGA and LSDA+U have been used to calculate DOS. Compared with the results of the GGA approach, the LSDA+U is more credible because it can show the influence of RE-f states and the RE-f states play an important role in the compound. The magnetic property has been investigated according to the result of DOS and it shows that the Al₂Ge₂Y, Al₂Ge₂La, Al₂Ge₂Y b and Al₂Ge₂Lu do not exhibit obvious magnetic property, while the other five ternary compounds are magnetic. The Voigt-Reuss-Hill (VRH) approach is used to calculate the elastic properties including bulk and shear moduli. The results of the calculated Poisson’s ratio ν and the B/G ratio demonstrate that all the Al₂Ge₂RE ternary compounds are brittle materials. The compounds, i.e. Al₂Ge₂Nd, Al₂Ge₂Eu, Al₂Ge₂Gd and Al₂Ge₂Tb which are mechanically unstable, display differences with the other five in the elastic properties.     

The influence of substitution of Co for Mn on magnetism of the HoMn6−xCoxSn6 compounds (0⩽x⩽0.25)

We have studied the effects of Co substitution for Mn on the structure and magnetic properties of the HoMn_6−xCo_xSn₆ compounds (0?x?0.25) with HfFe₆Ge₆-type structure (space group P6/mmm) by X-ray powder diffraction and magnetization measurements. A monotonic decrease of the lattice parameters a and c is observed with increasing Co content. While the compounds with x=0 and 0.05 exhibit ferrimagnetism in the whole temperature range, the compounds with 0.1?x?0.15 show ferrimagnetism, helimagnetism and re-entrant ferrimagnetism with decreasing temperature. For the compounds with x=0 and 0.05, the spin reorientation temperature is observed. A metamagnetic transition from helimagnetic magnetic ordering to ferrimagnetism is observed for the compounds with x=0.1 and 0.2. The results are summarized in the HoMn_6−xCo_xSn₆ magnetic phase diagram.     

Magnetic properties of Pb<Subscript>2</Subscript>Fe<Subscript>2</Subscript>Ge<Subscript>2</Subscript>O<Subscript>9</Subscript> single crystals

Single crystals of Pb₂Fe₂Ge₂O₉ have been grown. They were subjected to X-ray diffraction, magnetic, neutron diffraction, Mössbauer and spin resonance studies. It has been established that Pb₂Fe₂Ge₂O₉ is a weak ferromagnet with a Néel temperature T _N = 46 K, and the exchange and spin-flop transition fields have been estimated. It has been demonstrated that the weak ferromagnetic moment is actually the result of the single-ion anisotropy axes for the magnetic moments of different magnetic sublattices being not collinear.     

Spin Polarization of Mn<Subscript>5</Subscript>Ge<Subscript>3</Subscript> in the Bulk and Thin Films

The intermetallic compound Mn₅Ge₃ is one of the promising materials for application as a source of charge carriers in spintronics. The existing experimental data on the spin polarization in Mn₅Ge₃ demonstrate significant discrepancies. All theoretical studies concern a Mn₅Ge₃ bulk crystal. At the same time, thin films are of interest for applications. In this work, ab initio calculations have been performed for a Mn₅Ge₃ thin film on a germanium substrate. The difference between the magnetic moments of manganese atoms, densities of states, and spin polarizations for the bulk crystal and thin film has been demonstrated.     

Helimagnetism in gallium substituted LuMn<Subscript>6</Subscript>Ge<Subscript>6</Subscript> studied by nuclear magnetic resonance

Zero-field nuclear magnetic resonance (NMR) of all NMR isotopes (¹⁷⁵Lu, ⁵⁵Mn, ⁷³Ge, ^69,71Ga) in LuMn₆Ge_6-xGa_x, 0 ≤ x ≤ 1, is used to monitor the variation of the hyperfine interaction with the sequence of antiferromagnetic - helimagnetic - ferromagnetic arrangement of the manganese moments of subsequent Kagomé net planes achieved by variation of the gallium content x. According to the ⁵⁵Mn-NMR results, the local Mn moment varies by less than ±5% in this series. ¹⁷⁵Lu-NMR proves canting of the antiferromagnetic sublattices in LuMn₆Ge₆. The anisotropy of the Ge magnetic hyperfine interaction decreases with increasing separation from the hexagonal Lu plane, whereas the absolute value of its isotropic part is only qualitatively correlated with the average separation of the six nearest Mn neighbours. Due to the anisotropic magnetic and electric hyperfine interaction at Ge and Ga sites, the non-collinear magnetic structures are clearly reflected by the NMR spectra, which are described quantitatively in this contribution. The preferred Mn moment direction rotates away from the c direction with x. The conduction or bonding electron spin polarization at the Ga nuclei is increased by 35–80% compared to the Ge nuclei. We argue that this is related with the variation of the magnetic order with the Ga content.     

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.     

Ab initio study of the structural,electronic, elastic and magnetic properties of Cu2GdIn,Ag2GdIn and Au2GdIn

We preformed first-principle calculations for the structural, electronic, elastic and magnetic properties of Cu₂GdIn, Ag₂GdIn and Au₂GdIn using the full-potential linearized augmented plane wave (FP-LAPW) scheme within the generalized gradient approximation by Wu and Cohen (GGA-WC), GGA+U, the local spin density approximation (LSDA) and LSDA+U. The lattice parameters, the bulk modulus and its pressure derivative and the elastic constants were determined. Also, we present the band structures and the densities of states. The electronic structures of the ferromagnetic configuration for Heusler compounds (X₂GdIn) have a metallic character. The magnetic moments were mostly contributed by the rare-earth Gd 4f ion.     

Structural,magnetic and electrical properties of some uranium ternary germanides: UM2Ge2 (M = Rh,Ir) and U4M7Ge6 (M = Ru,Os)

The crystal structures and the physical properties of U₄M₇Ge₆ (M = Ru, Os) and UM₂Ge₂ (M = Rh, Ir) have been investigated. The former crystallize in the cubic structure of U₄Re₇Si₆; U₄Ru₇Ge₆ orders ferromagnetically at T_C ≈ 10–13 K whereas U₄Os₇Ge₆ remains paramagnetic down to 4.2 K. The latter whise structures derive from the tetragonal ThCr₂Si₂ or CaBe₂Ge₂ types display limited homogeneity ranges; URh₂Ge₂ exhibits a dense-Kondo behaviour at low temperatures; UIr₂Ge₂ shows polymorphism and its physical properties are strongly influenced by its crystal structure.     

Magnetism and hyperfine interactions in EuM2Ge2 and GdM2Ge2(M = Mn,Fe, Co,Ni, Cu)

X-ray, magnetic susceptibility and ¹⁵¹Eu, ¹⁵⁵Gd Mössbauer effect studies of EuM₂Ge₂ and GdM₂Ge₂ were performed. All compounds crystallize in the ThCr₂Si₂ body centered tetragonal structure. In all compounds, except those with M = Mn and in EuM₂Ge₂, the M component carries no magnetic moment. All compounds except those with Mn are antiferromagnetic at low temperatures. In EuMn₂Ge₂ the Mn moments order ferromagnetically at 330 K and change to antiferromagnetic order when the Eu moments order ferromagnetically (9 K). This behaviour is different from that in GdMn₂Ge₂, where the Mn sublattice orders antiferromagnetically at 365 K and becomes ferromagnetic and antiparallel to the ferromagnetic Gd sublattice at 96 K. The Mössbauer studies of ¹⁵¹Eu and ¹⁵¹Gd provide values for the magnetic hyperfine fields, the quadrupole interactions and the orientation of the magnetic moments relative to the local fourfold axis (c-axis). It turns out that in the Eu compounds the easy axis of magnetization is close to the c-axis, while in the Gd compounds it is in the basal plane. In all systems, excluding those with Mn, the interatomic rare earth-rare earth distances have the dominant effect on the conduction electron charge density and polarization at the rare earth site and on the Curie point.     

Magnetic ground state of UCu2X2 (X=Si,Ge) from first principles

The electronic and magnetic structures of UCu₂X₂ germanide and silicide are revisited in view of existing controversy from experimental findings. From self-consistent calculations carried out within the local spin density functional theory using the augmented spherical wave method, the ground state is found to be ferromagnetic within simple and super cell setups. An analysis of the density of states and the chemical bonding shows the dominant role of Cu₂Ge₂-nearly planar like entities within the crystal lattice.     

密度泛函理论计算GenFe(n=1—8)团簇的基态结构及其磁性

基于第一性原理，利用密度泛函理论中的广义梯度近似 (GGA)对Ge_nFe(n=1—8)团簇进行了结构优化、能量及频率的计算，得到了 Ge_nFe(n=1—8)团簇在不同自旋多重度下的平衡构型及其基态结构.结果表明：Ge_nFe混合团簇的平均结合能明显比相应纯锗团簇的平均结合能有所增大，即掺杂Fe原子可以提高锗团簇的稳定性；纯锗团簇的基态除了Ge₂为自旋三重态外其他均为单重态，而混合团簇Ge_nFe(n=1—8)的基态均为自旋三重态；对Ge_nFe(n=1—8)团簇的磁性做了较系统的研究，发现团簇总磁矩随团簇尺寸增大基本稳定在2μ_B (只有Ge₈Fe的总磁矩2.391μ_B较明显地偏离了2μ_B)，另外团簇中Fe原子的磁矩在2.5μ_B左右振荡. 关键词： nFe团簇')" href="#">Ge_nFe团簇 密度泛函理论(DFT) 自旋多重度 磁矩     

First-principles study on the magnetism and electronic structure in 3d transition metal (X=Sc,V, Cr,Mn, Fe,Ni, Cu) doped CoO

We have studied the electronic structure and magnetism of the single transitional metal element X=Sc, V, Cr, Mn, Fe, Ni, Cu-doped CoO systems by first-principles calculations. At X=Sc, Cr, Cu, the binding energy of the doped systems is lower than pure CoO, suggesting that these systems are energetically stable. In the Sc, V, Cr, Mn, Fe, Ni, Cu-doped 2×2×2 CoO supercells, the total magnetic moments are 3.03, 5.64, 6.80, 7.70, 6.93, 2.30 and 1.96 μ_B, respectively. At X=Cr and Fe, the doped CoO systems are half-metallic with a high spin polarization. The large magnetic moment and high spin polarization in the Cr and Fe-doped CoO are important for the design of the spintronic devices.     

Magnetic properties of NdCo2Ge2, ErCo2Ge2 and PrFe2Ge2 compounds

Magnetometric and neutron diffraction studies of polycrystalline NdCo₂GE₂, ErCo₂Ge₂ and PrFe₂Ge₂ compounds were carried out in the temperature range between 4.2 and 300 K. All samples are antiferromagnetic with Néel temperature 26.5, ～ 4.2 and 13 K, respectively. The RECo₂Ge₂ compounds have collinear antiferromagnetic order of +?+? type. For PrFe₂Ge₂ a sinusoidal magnetic structure is observed. Magnetic moment is localized on RE atoms only and is equal to that of RE³⁺ free ion value. In ErCo₂Ge₂ the magnetic moment of Er atoms is perpendicular to the c-axis, whereas for remaining compounds it is parallel to the c-axis.     

A magnetic study of the ThCr2Si2-type RPd2Ge2 (R=Pr, Nd) compounds. Magnetic structure of PrPd2Ge2 from powder neutron diffraction

The magnetic properties of the PrPd₂Ge₂ and NdPd₂Ge₂ compounds have been investigated by magnetic measurements, specific heat measurements and neutron diffraction experiments. The PrPd₂Ge₂ compound orders antiferromagnetically below T_N=5.0(2) with an original modulated magnetic structure characterized by a magnetic cell three times larger than the chemical one by tripling of the c parameter. The palladium atom is non magnetic and the Pr moments are parallel to the c-axis with a value of ≈2.0 μ_B at 2 K. The specific heat measurements clearly detect a low temperature transition for the NdPd₂Ge₂ compound, interpreted as a Nd sublattice antiferromagnetic ordering below 1.3(2) K.     

Electronic structure,spin polarization and high critical fields in Chevrel compounds

Results are presented of an extensive theoretical study of the origin of high field superconductivity and/or magnetism in a number of Chevrel phase ternary compounds, MMo₆X₈ (with M=Sn, Eu, Gd and X=S and/or Se) based on self-consistent linear muffin-tin orbital (LMTO) energy band calculations using the local density approach (Hedin et al. exchange correlation) for the paramagnetic structures and local spin density formalism (Gunnarsson and Lundqvist) for the ferromagnetic structures. All electrons and all 15 atoms/cell are included with the core electrons (including the 4f's) recalculated in each iteration in a fully relativistic representation and the conduction electrons treated semirelativistically (all relativistic terms except spin-orbit). Superconductivity is found to be due to the high Mo d-band density of states (DOS) at E_F resulting from the unusual large charge transfer of Mo electrons to the chalcogen sites. There is also a large charge transfer from the metal site to the cluster (≈2 electrons in Sn and Eu) giving essentially no occupied conduction bands, for example, at the Eu site and a divalent ion isomer shift in very good agreement with the experiments of Dunlap et al. The conduction-electron DOS at the Eu site is found to be reduced by an order of magnitude from its metallic state value - in close agreement with their spin - lattice relaxation rate measurements. This low conduction-electron DOS yields very weak coupling of the 4f electrons to the conduction electrons and only a very weak Ruderman-Kittel-Kasuya-Yosida magnetic interaction showing why all the Chevrel rare-earth compounds - except Ce and Eu - are superconducting despite their having large local magnetic moments. The unusually high upper critical fields, H_c2, in these materials is found to be due to the unusully flat energy bands near F_F. The ferromagnetic (spin polarized) results for the Eu- and Gd-compounds show a net small but positive magnetic moment on the metal site and a small but negative induced spin magnetic moment on the Mo site in the Eu compound. Fermi-contact contributions to the hyperfine field are calculated and found to be in good agreement with the Eu Mössbauer results and the negative NMR Knights shift results of Fradin et al. These results demonstrate theoretically for the first time the validity of the Fischer et al. and Fradin et al. conclusion that the Jaccarino-Peter mechanism is responsible for the large increase in the H_c2 when large concentrations of Eu magnetic impurities are substituted in SnMo₆S₈. Finally, calculated Stoner factors for the paramegnetic phase and spin magnetization densities for the ferromagnetic phase are used to discuss qualitatively the origin of the different behavior observed for GdMo₆S₈ and EuMo₆S₈.     

Magnetocrystalline anisotropy in RAu2Ge2 (R = La, Ce and Pr) single crystals

Anisotropic magnetic properties of single crystalline RAu₂Ge₂ (R=La, Ce and Pr) compounds are reported. LaAu₂Ge₂ exhibits a Pauli-paramagnetic behaviour whereas CeAu₂Ge₂ and PrAu₂Ge₂ show an antiferromagnetic ordering with Nèel temperatures T_N = 13.5 and 9 K, respectively. The anisotropic magnetic response of Ce and Pr compounds establishes [0 0 1] as the easy axis of magnetization and a sharp spin-flip type metamagnetic transition is observed in the magnetic isotherms with H // [0 0 1]. The transport and magnetotransport behaviour of these compounds, in particular LaAu₂Ge₂, indicate an anisotropic Fermi surface. The magnetoresistivity of CeAu₂Ge₂ apparently reveals the presence of a residual Kondo interaction. A crystal electric field analysis of the anisotropic susceptibility in conjunction with the experimentally inferred Schottky heat capacity enables us to propose a crystal electric field level scheme for Ce and Pr compounds. For CeAu₂Ge₂ our values are in excellent agreement with the previous reports on neutron diffraction. The heat capacity data in LaAu₂Ge₂ show clearly the existence of Einstein contribution to the heat capacity.     

Electronic structure,lattice dynamics,and magnetoelectric properties of double perovskite La<Subscript>2</Subscript>CuTiO<Subscript>6</Subscript>

The results of ab initio calculations of the electronic structure, vibrational properties, and the magnetoelectric effect in the La₂CuTiO₆ crystal with double perovskite structure are presented. The lattice dynamics calculation shows the presence of unstable modes in the phonon spectrum of the high-symmetry cubic phase with space group \(Fm\overline 3 m\). Condensation of two most unstable modes belonging to the center and the boundary point X of the Brillouin zone leads to the formation of a nonpolar stable phase with space group P2₁/n. The calculation taking into account spin polarization shows that the magnetic ground state is E*-type antiferromagnetic with doubled magnetic cell and with the two spin-up and two spin-down configuration of magnetic moments of copper ions along the [010] crystallographic direction. Such ordering of magnetic moments leads to polar space group and polarization formation. The polarization magnitude is estimated as 71 μC/m².     

Physical properties of double perovskite compounds ALaVMoO6 (A=Ca, Sr, Ba)—a possible half-metallic antiferromagnetic system

Double perovskite compounds ALaVMoO₆ (A=Ca, Sr, Ba) have been synthesized and their electrical and magnetic properties have been investigated. Magnetization measurements have indicated the possible antiferromagnetic transitions at 120 and 130 K for A=Ca and Sr samples, respectively. Electrical resistivity ρ for this system shows metallic temperature dependence from 300 to 20 K, though the sample with A=Ca shows weak semiconducting behavior in the low temperature region (<70 K). Considering the magnetic and electrical properties and assuming the V³⁺S=1 and Mo⁴⁺S=1 valence and spin states, the samples with A=Ca and Sr can be promising candidates for half-metallic antiferromagnets.     

New compounds in the Mn-X-Bi system where X = Ni, Cu, RhorPd

A new class of magnetic compounds has been discovered in the temary system Mn-X-Bi where X is Ni, Cu, Rh or Pd. The approximate compositions of these compounds are Mn₅Ni₂Bi₄, Mn₃Cu₄Bi₄, Mn₅Rh₂Bi₄, and Mn₅Pd₂Bi₄. The Bravais lattice is face-centered cubic, and the lattice constants are 12.16 Å (X = Ni), 12.18 Å (X = Cu), 12.31 Å (X = Rh) and 12.44 Å (X = Pd). These compounds are probably ferromagnetic and have Curie temperatures in the range -7°C to 183°C. A crystal structure is proposed for these compounds which contains 88 atoms/unit cell.