Ab initio study on nonmetal and nonmagnetic metal atoms doped arsenene

The structural, electronic, and magnetic properties of arsenene doped with a series of nonmetals (B, C, F, N, and O) and nonmagnetic metals (Al, Ga, Li, Mg, and Na) are investigated using density functional theory. Magnetism is observed in the case of C. Among all the cases, the C-doped system is the most stable formed system. Hence, we study the ferromagnetic interaction in two-C-doped arsenene. Interestingly, both nonmagnetic (NM) and antiferromagnetic (AFM) states have been observed. As the increasing C?C distance, the magnetic coupling between the moments induced by two C is found to be AFM and the origin of the coupling can be attributed to the p?p hybridization interaction involving polarized electrons.     

Tunable magnetic interaction by an applied electric field in a Co-adsorbed SiC monolayer

The magnetic properties of Co-adsorbed SiC monolayer under an external electric field are investigated using first-principles method. In the absence of the electric field, the interaction between two Co atoms is ferromagnetic, which is originated by the p?d hybridization between Co and its neighboring C and Si atoms. When an electric field was introduced along the c axis, the interaction between two Co dopants switched from ferromagnetic to antiferromagnetic, which could be dominated by the competition between p?d exchange and superexchange. Moreover, the magnetic anisotropy prefers to parallel to the a axis and it seems not to be turn into the c axis under the electric field.     

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.     

Magnetism of Fe clusters embedded in Cu,Ag, and Au fcc matrices: density functional calculations

We present extensive first principles density functional theory (DFT) calculations dedicated to analyze the magnetic properties of small Fe _n clusters (n = 2,3) embedded in Cu fcc, Ag fcc and Au fcc matrices. We consider several dimers and trimers having different interatomic distances. In all cases the Fe atoms are embedded as substitutional impurities in the metallic network. For the case of the Fe dimers we have considered two magnetic configurations: ferromagnetic (antiferromagnetic), when the atomic magnetic moment of the Fe atoms are parallel (antiparallel) each other. For the case of dimers immersed in Cu and Ag matrices, the ground state corresponds to the ferromagnetic Fe dimer whose interatomic distance is a/√2. For Fe dimer immersed in the Au matrix the ground state corresponds to a ferromagnetic coupling when the interatomic distance is a√(3/2). In the case of the Fe trimers we have considered three or four magnetic configurations, depending on the Fe cluster geometry. For the case of Fe trimer immersed in Cu and Ag matrices we have found that the ground state corresponds to the ferromagnetic trimer forming an equilateral triangle with an interatomic distance equal to a/√2. The ground state for the Fe trimer immersed in the Au matrix corresponds to the ferromagnetic Fe trimer forming a right angle triangle.     

Ferromagnetic and spin-wave resonance in Co/Pd/CoNi multilayer films

It has been found that the magnitude and sign of exchange interaction between Co(5 nm) and CoNi(5 nm) ferromagnetic layers through Pd depend on magnetization orientation of ferromagnetic layers. If magnetization is oriented in a layer plane, exchange interaction can be both ferromagnetic and antiferromagnetic. If magnetization orientation is orthogonal to a layer plane, the exchange constant is always positive at d_Pd<d _c and equals zero at d_Pd>d _c (d _c is the characteristic length).     

Magnetoresistive properties of nanostructured magnetic metals,manganites, and magnetic semiconductors

We consider methods for controlling magnetoresistive parameters of magnetic metal superlattices, manganites, and magnetic semiconductors. By reducing the thickness of ferromagnetic layers in superlattices (e.g., Fe layers in Fe/Cr superlattices), it is possible to form superparamagnetic clustered–layered nanostructures with a magnetoresistance weakly depending on the direction of the external magnetic field, which is very important for applications of such type of materials. Producing Mn vacancies and additionally annealing lanthanum manganites in the oxygen atmosphere, it is possible to increase their magnetoresistance by more than four orders of magnitude. By changing the thickness of p–n junction in the structure of ferromagnetic semiconductors, their magnetoresistance can be increased by 2–3 orders of magnitude.     

The effect of a nonmagnetic Zr layer on the magnetic and magneto-optical properties of Fe/Zr and Fe/Zr/Fe thin-film systems

The magnetic and magneto-optical properties of nanocrystalline Fe/Zr and Fe/Zr/Fe thin-film systems have been studied using the magneto-optical method. The strong effect of Zr layer thickness t _Zr on the magnetic properties of Fe/Zr samples was discovered. It was found that the value of the saturation field of the Fe/Zr/Fe systems oscillates as a function of t _Zr, which is explained by the oscillating character of the exchange interaction between ferromagnetic layers via a Zr spacer with the change in t _Zr. It was established that the values of the transverse Kerr effect depend on the thicknesses of both magnetic and nonmagnetic layers.     

Adsorption of magnetic transition metals on borophene: an ab initio study

We explore the doping strategy for adsorbing different metallic 3d transition-metal atoms (Fe, Co and Ni) on two different polymorphs of borophene monolayer: 2-Pmmn and 8-Pmmn borophene. Both have energy dispersion, with 2-Pmmn borophene being metallic in nature, and 8-Pmmn borophene being semi-metallic with a tilted Dirac cone like dispersion. Using density functional theory based calculations, we find the most suitable adsorption site for each adatom, and calculate the binding energy, binding energy per atom, charge transfer, density of states and magnetic moment of the resulting borophene-adatom system. We show that Ni is the most effective for electron doping for both the polymorphs. Additionally Fe is the most suitable to magnetically dope 8-Pmmn borophene, while Co is the best for magnetically doping 2-Pmmn borophene.     

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.     

Magnetic and electrical properties of the ZnGeAs<Subscript>2</Subscript>: Mn chalcopyrite

Doping of the ZnGeAs₂ semiconductor with manganese has produced compositions with spontaneous magnetization and high Curie temperatures of up to 367 K for the composition 3.5 wt% Mn. Their magnetic properties are characteristic of spin glasses at temperatures T < T _S and magnetic fields H < 11 kOe. In stronger fields, the spin glass state transforms into a phase with a spontaneous magnetization 4–5 times weaker than that to be expected under ferromagnetic ordering of all Mn ions. This is obviously a singly-connected ferromagnetic phase containing regions with frustrated bonds. The frustrated regions and the spin glass phase have inclusions of noninteracting ferromagnetic clusters, because these regions and the spin glass phase at low temperatures exhibit a strong increase in the magnetization M, with the dependence M(T) being described by the Langevin function. Measurements of the electrical resistivity ρ and the Hall effect have revealed that, for T < 30 K, the resistivity ρ of compositions with 1.5 and 3.5 wt % Mn is higher that at 30 K, which makes superexchange dominant and gives rise to the onset of the spin glass state. The nonuniform distribution of Mn ions in the spin glass phase accounts for the existence of isolated ferromagnetic clusters, their ferromagnetism being generated by carrier-mediated exchange. As the temperature increases still more, the increase in the mobility occurs faster than the decrease in the concentration, thus promoting an enhancement of the carrier-mediated exchange and growth of the ferromagnetic clusters in size, which at T = T _S come in contact. This signifies a transition from a multiply-to a singly-connected ferromagnetic phase, which contains microregions with frustrated bonds.     

Defect energetics and magnetic properties of 3d-transition-metal-doped topological crystalline insulator SnTe

The introduction of magnetism in SnTe-class topological crystalline insulators is a challenging subject with great importance in the quantum device applications. Based on the first-principles calculations, we have studied the defect energetics and magnetic properties of 3d transition-metal (TM)-doped SnTe. We find that the doped TM atoms prefer to stay in the neutral states and have comparatively high formation energies, suggesting that the uniform TMdoping in SnTe with a higher concentration will be difficult unless clustering. In the dilute doping regime, all the magnetic TMatoms are in the high-spin states, indicating that the spin splitting energy of 3d TM is stronger than the crystal splitting energy of the SnTe ligand. Importantly, Mn-doped SnTe has relatively low defect formation energy, largest local magnetic moment, and no defect levels in the bulk gap, suggesting that Mn is a promising magnetic dopant to realize the magnetic order for the theoretically-proposed large-Chern-number quantum anomalous Hall effect (QAHE) in SnTe.     

Magnetic M<Subscript><Emphasis Type="Italic">x</Emphasis></Subscript>O<Subscript><Emphasis Type="Italic">y</Emphasis></Subscript>@N-C as heterogeneous catalysts for the catalytic oxidation of aniline solution with sulfate radicals

Metal nanoparticles have been combined with magnet metal–organic frameworks (MOFs) to afford new materials that demonstrate an efficient catalytic degradation, high stability, and excellent reusability in areas of catalysis because of their exceptionally high surface areas and structural diversity. Magnetic M _x O _y @N-C (M = Fe, Co, Mn) nanocrystals were formed on nitrogen-doped carbon surface by using 8-hydroxyquinoline as a C/N precursor. The Co@N-C, MnO@N-C, and Fe/Fe₂O₃@N-C catalysts were characterized by X-ray diffraction (XRD), Raman, scanning electron microscopy (SEM), high-resolution transmission electron microscopy (HRTEM), N₂ adsorption/desorption, and X-ray photoelectron spectroscopy (XPS). The catalytic performances of catalysts were thoroughly investigated in the oxidation of aniline solution based on sulfate radicals (SO₄ ^?.) toward Fenton-like reaction. Magnetic M _x O _y @N-C exhibits an unexpectedly high catalytic activity in the degradation of aniline in water. A high magnetic M _x O _y @N-C catalytic activity was observed after the evaluation by aniline degradation in water. Aniline degradation was found to follow the first-order kinetics, and as a result, various metals significantly affected the structures and performances of the catalysts, and their catalytic activity followed the order of Co > Mn > Fe. The nanoparticles displayed good magnetic separation under the magnetic field.

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Electronic Structure and Magnetic Phase Transition in Helicoidal Fe<Subscript>1 - <Emphasis Type="Italic">x</Emphasis></Subscript>Co<Subscript><Emphasis Type="Italic">x</Emphasis></Subscript>Si Ferromagnets

LSDA + U + SO calculations of the electronic structure of helicoidal Fe_{1 - x}Co _x Si ferromagnets within the virtual crystal approximation have been supplemented with the consideration of the Dzyaloshinski-Moriya interaction and ferromagnetic fluctuations of the spin density of collective d electrons with the Hubbard interactions at Fe and Co atoms randomly distributed over sites. The magnetic-state equation in the developed model describes helicoidal ferromagnetism and its disappearance accompanied by the occurrence of a maximum of uniform magnetic susceptibility at temperature T _C and chiral fluctuations of the local magnetization at T > T _C . The reasons why the magnetic contribution to the specific heat at the magnetic phase transition changes monotonically and the volume coefficient of thermal expansion (VCTE) at low temperatures is negative and has a wide minimum near T _C have been investigated. It is shown that the VCTE changes sign when passing to the paramagnetic state (at temperature T _S ).     

Band structure and the magnetic and elastic properties of SrFeO<Subscript>3</Subscript> and LaFeO<Subscript>3</Subscript> perovskites

The band structure and the magnetic and elastic characteristics of SrFeO₃ and LaFeO₃ perovskites with ferromagnetic and antiferromagnetic collinear spin configurations (of the A, C, and G types) are investigated using the ab initio pseudopotential method (the VASP program package) with the inclusion of the single-site Coulomb correlations (the LSDA + U formalism). It is shown that, in the pressure range 0–50 GPa, the most stable states are the ferromagnetic metal state for the SrFeO₃ compound and the antiferromagnetic insulator state of the G type for the LaFeO₃ compound.     

Features of Electronic Structure of Intermetallic Compounds CeNi<Subscript>4</Subscript>M (M = Fe,Co, Ni,Cu)

The evolution of the electronic structure of CeNi₄M (M = Fe, Co, Ni, Cu) intermetallics depending on the type of nickel substitutional impurity is explored. We have calculated band structures of these compounds and considered options of substituting one atom in nickel 3d sublattice in both types of crystallographic positions: 2c and 3g. The analysis of total energy self-consistent calculations has shown that positions of 2c type are more energetically advantageous for single iron and cobalt impurities, whereas a position of 3g type is better for a copper impurity. The Cu substitutional impurity does not change either the nonmagnetic state of ions or the total density at the Fermi level states. Fe and Co impurities, on the contrary, due to their considerable magnetic moments, induce magnetization of 3d states of nickel and cause significant changes in the electronic state density at the Fermi level.     

Low-temperature heat capacity upon the transition from paramagnetic to ferromagnetic Heusler alloys Fe<Subscript>2</Subscript> <Emphasis Type="Italic">Me</Emphasis>Al (<Emphasis Type="Italic">Me</Emphasis> = Ti,V, Cr,Mn, Fe,Co, Ni)

The heat capacity of band magnets Fe₂MeAl (Me = Ti, V, Cr, Mn, Fe, Co, Ni) ordered in crystal structure L2₁ has been measured in the range 2 K ≤ T ≤ 50 K. The dependences of the Debye temperature Θ_D, the Sommerfeld coefficient γ, and the temperature-independent contribution to heat capacity C₀ on the number of valence electrons z in the alloys have been determined.     

The role of local environment in charge ordering of perovskite-like oxides

The properties of magnetically diluted perovskite-like complex oxides La_{2 ? x} A _x MO₄ (M is Fe or Mn and A is Sr or Ba) have been studied. Charge and spin ordering is suggested to be interrelated with the local structural characteristics and the electronic structure of nanoclusters of transition elements found in the ceramics studied.     

High rotatable magnetic anisotropy in MnBi thin films

The variations of the structural and magnetic properties of Bi/Mn/Bi and Mn/Bi/Mn trilayer film systems of equiatomic composition in the process of vacuum annealing are studied. The annealing of Bi/Mn/Bi films at a temperature of 270°C for an hour results in the synthesis of the well-studied highly oriented low-temperature LT-MnBi(001) phase with the perpendicular magnetic anisotropy K _u ～ 1.1 × 10⁷ erg/cm³ and coercivity H _C ～ 1.5 kOe. In contrast to Bi/Mn/Bi, polycrystalline LT-MnBi nanoclusters are formed in Mn/Bi/Mn films under the same annealing conditions. A high rotatable magnetic anisotropy exceeding the shape anisotropy is detected in the films under consideration: the easy axis of anisotropy with the inclusion of the delay angle in magnetic fields above the coercivity H &gt; H _C = 9.0 kOe can be oriented in any spatial direction. It is shown that the nature of rotatable magnetic anisotropy is due to the structural coexistence of epitaxially coupled LT-MnBi and QHTP-Mn_1.08Bi phases. The reported experimental results indicate the existence of a new class of ferromagnetic film media with the spatially tunable easy axis.     

Ab initio exploration of d<Superscript>0</Superscript> digital magnetic heterostructures: the case of MgO and CaO <Emphasis Type="Italic">δ</Emphasis>-doped with potassium

Previous studies of digital magnetic heterostructures have mainly focused on 3d transition metal δ-doped semiconductors. In this work, sp-electron digital magnetic heterostructures without magnetic ions are proposed. Based on a theoretical density functional investigation, electronic structures and magnetic properties of MgO and CaO δ-doped with K were reported. The results show that these heterostructures are half-metallic ferromagnetic materials having semiconducting up spins and metallic down spins, with an exchange interaction much stronger than that of a random alloy with similar K concentration. Our first-principles calculations show that the carriers at the Fermi level are strongly confined within a few monolayers around the KO plane. This strong confinement is responsible for the large exchange coupling and the two-dimensional half-metallic behavior. The thickness of the host semiconducting spacer does not significantly change the global electric and magnetic features.     

Anomalous Hall effect in highly Mn-Doped silicon films

The transport and magnetic properties of Mn _x Si_{1 ? x} films with a high (x ≈ 0.35) content of Mn produced by laser deposition at growth temperatures of 300–350°C have been studied in a temperature range of 5–300 K in magnetic fields of up to 2.5 T. The films exhibit a hole-type metallic conductivity and a relatively weak change of magnetization in a temperature range of 50–200 K. An anomalous Hall effect with an essentially hysteretic behavior from 50 K up to ≈230 K has been discovered. The properties of the films are explained by the two-phase model, in which ferromagnetic clusters containing interstitial Mn ions with a localized magnetic moment are embedded in the matrix of a weak band MnSi_{2 ? x} (x ≈ 0.3) type ferromagnet with delocalized spin density.