Magnetism in transition-metal-doped silicon nanotubes

Using first-principles density functional calculations, we show that hexagonal metallic silicon nanotubes can be stabilized by doping with 3d transition metal atoms. Finite nanotubes doped with Fe and Mn have high local magnetic moments, whereas Co-doped nanotubes have low values and Ni-doped nanotubes are mostly nonmagnetic. The infinite Si24Fe4 nanotube is found to be ferromagnetic with nearly the same local magnetic moment on each Fe atom as in bulk iron. Mn-doped nanotubes are antiferromagnetic, but a ferrromagnetic state lies only 0.03 eV higher in energy with a gap in the majority spin bands near the Fermi energy. These materials are interesting for silicon-based spintronic devices and other nanoscale magnetic applications.     

Stability of Ferromagnetism in Fe, Co, and Ni Metals under High Pressure with GGA and GGA+U

The stability of the ferromagnetic state in Fe, Co, and Ni metals under high pressure is investigated using generalized gradient approximation (GGA) and GGA+U within the density functional theory (DFT). It is found that the ferromagnetic state under pressure is very different for Fe, Co, and Ni metals, and is closely associated with the crystal structure. In the case of Fe, a ferromagnetic bcc ground state is obtained at ambient pressure and a nonmagnetic hcp ground state is found at pressure around 12 and 115 GPa for GGA and GGA+U, respectively. For Co, the phase transition from a ferromagnetic hcp to a nonmagnetic fcc is found around 107 GPa for GGA. In contrast to Fe and Co, a ferromagnetic fcc state in Ni is maintained even at 200 GPa. The calculated results suggest that the suppression of ferromagnetism in Fe, Co, and Ni is due to pressure-induced decrease of the density of state at the Fermi level.     

单轴应变条件下Fe从α到ε结构相变机制的第一性原理计算

采用基于密度泛函理论的平面波赝势方法,研究了沿［001］方向单轴应变条件下Fe从体心立方结构(bcc,α相)到六角密排结构(hcp,ε相)相变的临界压力、相变路径、相变势垒以及相变过程中原子磁性的变化.结果发现:单轴应变条件下Fe从α到ε结构的相变路径与以前理论计算模拟给出的静水压力条件下的相变路径明显不同;原子磁矩沿着相变路径突然降低,同时伴随着能量和体积的突然变化,是典型的一阶磁性相转变,表明原子磁性的丧失导致了bcc结构不稳定而向hcp结构转变.对单轴应变下吉布斯自由能的计算表明,相变势垒随着单轴应 关键词： 相变 单轴应变 第一性原理 铁     

Electronic structure and magnetic properties of Laves phase LuFe2

The electronic structure and magnetic properties of the Laves phase of LuFe₂ with C14, C15, and C36 structures has been investigated using the full-potential linearized augmented plane wave method. In order to study the stability of magnetic phases, nonmagnetic and spin-polarized calculations for ferromagnetic ordering were performed. It is found that the ferromagnetic hexagonal C14 phase is the ground-state structure and the C15 phase is an intermediate state between the C14 and C36 structures. There is an increase in the average magnetic moment on the Fe sites in the order of C15 →C14 →C36 structures, whereas the Lu-moment is not significantly different. We also find that there exist both localized and itinerant d electrons, resulting in antiferromagnetic ordering in the three structures. Their density-of-states, equilibrium volumes, and elastic properties are discussed, which is important for the understanding of the physical properties of LuFe₂ and may inspire future experimental research.     

Electronic and magnetic properties of 3d transition-metal selenides from first principles

We have studied the electronic and magnetic properties of the PbO-type 3d transition-metal selenides (TMSes) by first principles calculations. We find that TiSe and VSe have ionic type bonds and the other TM-Se bonds are the mixed metallic-ionic-covalent type similar to the Fe–As bonds in the iron-based superconductors. FeSe has the shortest TM-Se bond and unique stripe antiferromagnetic ground state. CrSe and MnSe have a ferromagnetic ground state, while the other TMSes have a nonmagnetic ground state. Both nonmagnetic Co dopants and magnetic Mn dopants in FeSe compress the stripe antiferromagnetic state, while the magnetic trends are different as the doping concentration increases.     

Ferromagnetism and magnetostructural coupling in V-doped MnNiGe alloys

The magnetostructural coupling between magnetic and structure transitions plays an important role in the multifunctional applications of magentocaloric materials. In this work, ferromagnetism and magnetostructural transformation are achieved in nonmagnetic V-doped MnNiGe alloys. With simultaneously reducing the transformation temperature and converting antiferromagnetic martensite to ferromagnetic state, the magnetostructural transformation between ferromagnetic orthorhombic phase and paramagnetic hexagonal phase is established in a temperature region as large as 130 K. The magnetic-field-induced magnetostructural transformation is accompanied by considerable magnetocaloric effect.     

Fe/Cr磁性多层膜的制备及其磁电阻测定

利用磁控溅射制备了不同非磁性层厚度的Fe/Cr多层磁性薄膜系统,利用四探针法测定了该多层膜系统在不同磁场下磁电阻效应,用饱和场法给予佐证,溅射制备的多层膜系统饱和场明显地随Cr层厚度增加而衰减振荡,得出了Fe/Cr多层膜的铁磁反铁磁耦合的交换耦合强度随非磁性层厚度变化的物理规律.     

Ferromagnetic clusters induced by a nonmagnetic random disorder in diluted magnetic semiconductors

In this work, we analyze the nonmagnetic random disorder leading to a formation of ferromagnetic clusters in diluted magnetic semiconductors. The nonmagnetic random disorder arises from randomness in the host lattice. Including the disorder to the Kondo lattice model with random distribution of magnetic dopants, the ferromagnetic–paramagnetic transition in the system is investigated in the framework of dynamical mean-field theory. At a certain low temperature one finds a fraction of ferromagnetic sites transiting to the paramagnetic state. Enlarging the nonmagnetic random disorder strength, the paramagnetic regimes expand resulting in the formation of the ferromagnetic clusters.     

Ab initio study of magnetic properties in the adsorption of transition-metal atoms on arsenene

The magnetic properties of adsorption of different transition-metal (TM) atoms (Co, Cu, Mn, Fe, and Ni) on arsenene are investigated using density functional theory (DFT). Magnetism appears in the cases of Co, Mn, and Fe. Among all the magnetic cases, the TM atom prefers the same adsorption site. Then, we further study the interaction in two-TM-adsorbed system and different magnetic states are observed. Our results show that both nonmagnetic and ferromagnetic states exist in two-Co-adsorbed system and the p-d hybridization mechanism results in its ferromagnetic state. However, for two Mn and two Fe adsorbed systems, an AFM interaction is found, which could be reasonably explained by the superexchange mechanism. Such multiple magnetic properties may suggest promising applications of TM-adsorbed arsenene in the future.     

The structural, electronic, and magnetic properties of Fe-Ir, Co-Ir and Ni-Ir linear and zigzag nanowires: First-principles calculations

The magnetic and electronic properties of both linear and zigzag bimetallic chains of Fe-Ir, Co-Ir and Ni-Ir have been calculated based on density functional theory and using the generalized gradient approximation. It is found that all considered zigzag chains form a twisted two-legged ladder, look like a corner-sharing triangle ribbon, and have a lower total energy than the corresponding linear chains. All the Fe-Ir, Co-Ir and Ni-Ir linear and zigzag chains have stable or metastable ferromagnetic (FM) states. The bond lengths in bimetallic Fe-Ir, Co-Ir and Ni-Ir at ferromagnetic state are larger than those in the corresponding structures at nonmagnetic state. Interestingly, the Ni-Ir zigzag nanowire has two energy minimum states, both ferromagnetic and nonmagnetic (NM), indicating a possible stable condition for mechanically controllable break-junction experiments.     

Magnetic phase control in monolayer films by substrate tuning

We propose tailoring exchange interactions in magnetic monolayer films by tuning the adjacent nonmagnetic substrate. As an example, we demonstrate a ferromagnetic-antiferromagnetic phase transition for one monolayer Fe on a Ta(x)W(1-x)(001) surface as a function of the Ta concentration. At the critical Ta concentration, the nearest-neighbor exchange interaction is small and the magnetic phase space is dramatically broadened. Complex magnetic order such as spin spirals, multiple-Q, or even disordered local moment states can occur, offering the possibility of storing information in terms of ferromagnetic dots in an otherwise zero-magnetization state matrix.     

Competing exchange interactions in magnetic multilayers

We have studied alloying of the nonmagnetic spacer layer with a magnetic material as a method of tuning the interlayer coupling in magnetic multilayers. We have specifically studied the Fe/V(100) system by alloying the spacer V with various amounts of Fe. For some Fe concentrations in the spacer, it is possible to create a competition between antiferromagnetic Ruderman-Kittel-Kasuya-Yoshida exchange and direct ferromagnetic exchange coupling. The exchange coupling and transport properties for a large span of systems with different spacer concentrations and thicknesses were calculated and measured experimentally and good agreement between observations and theory was observed. A reduction in magnetoresistance of about 50% was observed close to the switchover from antiferromagnetic to ferromagnetic coupling.     

Orbital degeneracy removed by charge order in triangular antiferromagnet AgNiO2

We report a high-resolution neutron diffraction study on the orbitally degenerate spin-1/2 hexagonal metallic antiferromagnet AgNiO2. A structural transition to a tripled unit cell with expanded and contracted NiO6 octahedra indicates sqrt[3]xsqrt[3] charge order on the Ni triangular lattice. This suggests charge order as a possible mechanism of lifting the orbital degeneracy in the presence of charge fluctuations, as an alternative to the more usual Jahn-Teller distortions. A novel magnetic ground state is observed at low temperatures with the electron-rich S=1 Ni sites arranged in alternating ferromagnetic rows on a triangular lattice, surrounded by a honeycomb network of nonmagnetic and metallic Ni ions. We also report first-principles band-structure calculations that explain microscopically the origin of these phenomena.     

过渡金属原子掺杂的锯齿型磷烯纳米带的磁电子学特性

利用基于密度泛函理论的第一性原理方法,研究了掺杂铁、钴和镍原子的锯齿型磷烯纳米带(ZPNR)的磁电子学特性.研究表明,掺杂和未掺杂ZPNR的结构都是稳定的.当处于非磁态时,未掺杂和掺杂钴原子的ZPNR为半导体,而掺杂铁或者镍原子的ZPNR为金属.自旋极化计算表明,未掺杂和掺杂钴原子的ZPNR无磁性,而掺杂铁或者镍原子的ZPNR有磁性,但只能表现出铁磁性.处于铁磁态时,掺杂铁原子的ZPNR为磁性半导体,而掺杂镍原子的ZPNR为磁性半金属.掺杂铁或者镍原子的ZPNR的磁性主要由杂质原子贡献,产生磁性的原因则是在ZPNR中存在未配对电子.掺杂位置对ZPNR的磁电子学特性有一定的影响.该研究对于发展基于磷烯纳米带的纳米电子器件具有重要意义.     

Magnetic interface-anisotropy of amorphous iron in contact with nonmagnetic metals

The magnetic properties of very thin ferromagnetic Fe films (1–10 atomic layers) in contact with nonmagnetic amorphous metals are investigated. Apart from the demagnetization energy, which supports a magnetization in the film plane, an energy of magnetic anisotropy occurs in the interlayer, which has the tendency to turn the magnetization perpendicular to the surface. The anomalous Hall effect of the ferromagnetic films is used to investigate their magnetic properties. From the measurements we get the applied magnetic fieldB _s , which is necessary to turn the magnetization perpendicular to the film surface.B _s is, besides a constant term, proportional to 1/d, which is typical of surface effects and yields the energy of the interface anisotropy. The value of this energy is strongly dependent on the nonmagnetic metal and is smaller for the system Pb/Fe than for Sn/Fe. Furthermore, the experimental results show no drastic reduction of the atomic magnetic moment in the surface layer.     

Magnetische grenzflächen-anisotropie von amorphem Fe in kontakt mit nichtmagnetischen metallen

The magnetic properties of very thin ferromagnetic Fe films (1–10 atomic layers) in contact with nonmagnetic amorphous metals are investigated. Apart from the demagnetization energy, which supports a magnetization in the plane of the film, an energy of magnetic anisotropy occurs in the interlayer, which has the tendency to orient the magnetization perpendicular to the surface. The anomalous Hall effect of the ferromagnetic films is used to investigate their magnetic properties. From the measurements, we get the applied magnetic field B_s, which is necessary to orient the magnetization perpendicular to the film surface. In addition to a constant term, B_s is proportional to 1/d, which is typical of surface effects and yields the energy of the interface anisotropy. The value of this energy is strongly dependent on the nonmagnetic metal and is smaller for the system Pb/Fe than for Sn/Fe. Furthermore, the experimental results show no drastic reduction of the atomic magnetic moment in the surface layer.     

Ab initio calculations of magnetic structure and lattice dynamics of Fe/Pt multilayers

The magnetization distribution, its energetic characterization by the interlayer coupling constants and lattice dynamics of (001)-oriented Fe/Pt multilayers are investigated using density functional theory combined with the direct method to determine phonon frequencies. It is found that ferromagnetic order between consecutive Fe layers is favoured, with the enhanced magnetic moments at the interface. The bilinear and biquadratic coupling coefficients between Fe layers are shown to saturate fast with increasing thickness of nonmagnetic Pt layers which separate them. The phonon calculations demonstrate a rather strong dependence of partial iron phonon densities of states on the actual position of Fe monolayer in the multilayer structure.     

Magnetic Anisotropy of Graphene-Coated Ultrathin Iron Layers on a Substrate of Hexagonal Boron Nitride Gr/Fe/h-BN

Physics of the Solid State - The theoretical results of the computer simulation of the magnetic properties of ultrathin iron films on a nonmagnetic substrate of hexagonal boron nitride Gr/Fe/h-BN...     

Re-exchange of Fe and Cu at the interface in sintered Nd–Fe–B magnets: A method to eliminate Fe precipitation at grain boundaries

According to the decoupling hypothesis for magnetic grains, the coercivity in sintered Nd–Fe–B magnets is increased after Cu doping, which is due to the formation of non-magnetic grain boundaries. However, this method partially fails, and ferromagnetic Fe-segregation occurs at the grain boundary. We discovered both experimentally and through calculation that the Fe content at the grain boundaries can be tuned across a wide range by introducing another element of Ag. Segregated Fe at high temperature at the grain boundary re-dissolves into Nd₂Fe₁₄B grains during annealing at low temperature. Both configurable and magnetic entropies contribute a large driving force for the formation of nonmagnetic grain boundaries. Almost zero Fe content could be achieved at the grain boundaries of sintered Nd–Fe–B magnet.     

Magnetic configurations of hexagonal iron rhenium multilayers

We present ab initio calculation of the electronic structure and magnetic properties of Fe/Re multilayers assuming hcp crystallographic phase. The system is modeled according to recent structural analysis which shows that Fe/Re has bct(0 0 1) ordering for 0⩽t_Re⩽8 Å after which a structural phase transition occurs to an hcp phase. Antiferromagnetic and ferromagnetic orders appear more stable than the nonmagnetic (NM) state, only when the Fe atoms begin to adopt an expanded volume of about 27% accompanied by an axial distortion (c/a=1.42). The sizeable magnetic moments calculated on Fe atoms contrast with the paramagnetic bulk hcp. These results are discussed and compared with recent experimental data on hcp Fe/Re superlattices and also with magnetic properties of Fe/Ru multilayers.