Temperature-dependent magnetization in (Mn, N)-codoped ZnO-based diluted magnetic semiconductors

The influences of Mn doping on the structural quality of the Zn_xMn_1−xO:N alloy films have been investigated by XRD. Chemical compositions of the samples (Zn and Mn content) and their valence states were determined by X-ray photoelectron spectrometry (XPS). Hall effect measurements versus temperature for Zn_xMn_1−xO:N samples have been designed and studied in detail. The ferromagnetic transitions happened at different T_C should explain that the magnetic transition in field-cooled magnetization of Zn_1−xMn_xO:N films at low temperature is caused by the strong p-d exchange interactions besides magnetic transition at 46 K resulting from Mn oxide, and that the room temperature ferromagnetic signatures are attributed to the uncompensated spins at the surface of anti-ferromagnetic nano-crystal of Mn-related Zn(Mn)O.     

X-ray absorption and emission spectroscopic investigation of Mn doped ZnO films

The electronic structure of (Zn,Mn)O films with different Mn concentrations has been investigated by element-selective soft X-ray absorption and emission spectroscopy. The band gap narrowing of (Zn,Mn)O with increase of Mn concentration (<20% Mn) is attributed to the Mn doping and sp-d exchange interactions. According to analysis of the O Kα and resonant Mn L_2,3 X-ray emission spectra, the splitting of Mn 3d subbands is related to Mn-derived states. It indicates that ferromagnetic coupling in (Zn,Mn)O can be taken into account to be carrier-induced. The presence of antiferromagnetism in the heavier Mn-doped films can be explained in terms of the existence of MnO secondary phases.     

Room-temperature ferromagnetism in Sn1−xMnxO2 nanocrystalline thin films prepared by ultrasonic spray pyrolysis

Sn_1−xMn_xO₂ (x=0.01-0.05) thin films were synthesized on quartz substrate using an inexpensive ultrasonic spray pyrolysis technique. The influence of doping concentration and substrate temperature on structural and magnetic properties of Sn_1−xMn_xO₂ thin films was systematically investigated. X-ray diffraction (XRD) studies of these films reflect that the Mn³⁺ ions have substituted Sn⁴⁺ ions without changing the tetragonal rutile structure of pure SnO₂. A linear increase in c-axis lattice constant has been observed with corresponding increase in Mn concentration. No impurity phase was detected in XRD patterns even after doping 5 at% of Mn. A systematic change in magnetic behavior from ferromagnetic to paramagnetic was observed with increase in substrate temperature from 500 to 700 °C for Sn_1−xMn_xO₂ (x=0.01) films. Magnetic studies reveal room-temperature ferromagnetism (RTFM) with 3.61×10⁻⁴ emu saturation magnetization and 92 Oe coercivity in case of Sn_1−xMn_xO₂ (x=0.01) films deposited at 500 °C. However, paramagnetic behavior was observed for the films deposited at a higher substrate temperature of 700 °C. The presence of room-temperature ferromagnetism in these films was observed to have an intrinsic origin and could be obtained by controlling the substrate temperature and Mn doping concentration.     

Magnetic phase transitions of antiperovskite Mn3−xFexSnC (0.5≤x≤1.3)

The magnetization and electrical resistivity of Mn_3−xFe_xSnC (0.5≤x≤1.3) were measured to investigate the behavior of the complicated magnetic phase transitions and electronic transport properties from 5 to 300 K. The results obtained demonstrate that Fe doping at the Mn sites of Mn₃SnC induces a more complicated magnetic phase transition than that in its parent phase Mn₃SnC from a paramagnetic (PM) state to a ferrimagnetic (FI) state consisting of antiferromagnetic (AFM) and ferromagnetic (FM) components, while, with the change of Fe-doped content and magnetic field, there is a competition between the AFM component and FM component in the FI state. Both the Curie temperature (T_C) and the saturated magnetization M_s increase with increasing x. The FM component region becomes broader with further increasing Fe-doped content x. The external magnetic field easily creates a saturated FM state (and increased T_C) when . Fe doping quenches the negative thermal expansion (NTE) behavior from 200 to 250 K reported in Mn₃SnC.     

DC current effect on the magnetic phase and transport properties of polycrystalline La0.7Ca0.3MnO3

The influence of DC current on the resistivity and phase transition of polycrystalline La_0.7Ca_0.3MnO₃ has been investigated. The specific heat measurement found that charge carriers and ferromagnetic spin-wave contributions were changed after applied DC current. Applying high electric fields leads to the formation of ferromagnetic regions. The resistivity drops abruptly once the percolating current path is established. As current through the sample disappears, the larger ferromagnetic (FM) clusters, however, remain and are frozen in giving a measurable contribution to the specific heat of the system. The larger clusters should give rise to the value of spin-wave stiffness constant (D), as it is expected to increase the strength of the ferromagnetic coupling. The metallic ferromagnetic regions would make the charge carrier delocalization and attribute to specific heat linear term γ.     

Room temperature ferromagnetism behavior of Sn1−xMnxO2 powders

In this paper, we have investigated Mn-doped SnO₂ powder samples prepared by solid-state reaction method. X-ray diffraction showed a single phase polycrystalline rutile structure. The atomic content of Mn ranged from ∼0.8 to 5 at%. Room temperature M-H loops showed a ferromagnetic behavior for all samples. The ferromagnetic Sn_0.987Mn_0.013O₂ showed a coercivity H_c=545 Oe, which is among the highest reported for dilute magnetic semiconductors. The magnetic moment per Mn atom was estimated to be about 2.54 μ_B of the Sn_0.9921Mn_0.0079O₂ sample. The average magnetic moment per Mn atom sharply decreases with increasing Mn content, while the effective fraction of the Mn ions contributing to the magnetization decreases. The magnetic properties of the Sn_1−xMn_xO₂ are discussed based on the competition between the antiferromagnetic superexchange coupling and the F-center exchange coupling mechanism, in which both oxygen vacancies and magnetic ions are involved.     

Exchange mechanism of half-metallic ferromagnetism of TiO2 doped with double impurities: A first-principles ASW study

The electronic structure and ferromagnetic properties of rutile TiO₂ doped with double-impurities Ti_1−2xCr_xMn_xO₂ has been investigated using first-principles calculations within the density-functional theory (DFT) and the local density approximation (LDA), functional for treating the effects of exchange and correlation. They were performed using the scalar-relativistic implementation of the augmented spherical wave (ASW). The advantages of doping TiO₂ with double impurities instead of single impurities are the increase of the total moment of the system and the exhibition of the half-metallic ferromagnetic nature in Cr- and Mn-doped TiO₂ rutile. These behaviors are due to the hybridization of Cr 3d states and nearest-neighboring O 2p states. The spin-spin interaction between magnetic impurities examined by the total energy between parallel and antiparallel aligned states indicated that the Cr and Mn impurities are energetically favorable to be parallel coupled, which mean that the ferromagnetic state is more stable than the ferrimagnetic one. We proposed a bond magnetic polarons (BMP) model, based on localized carriers, to explain the mechanism of ferromagnetism in these systems.     

Current-induced effect on resistivity and magnetoresistance of La0.67Ba0.33MnO3 manganite

The influence of dc biasing current on temperature dependence of resistivity and low-field magnetoresistance (MR) of La_0.67Ba_0.33MnO₃ bulk sample is reported. A prominent finding is the change in resistivity around the insulator-to-metal transition temperature (T_IM) and the change in MR around the ferromagnetic transition temperature (T_C). The decrease in MR around T_C at higher biasing current indicates a strong interaction between carrier spin and spin of Mn ions resulting in a higher alignment of Mn ion spins. Change in resistivity around T_IM is interpreted in the framework of percolative conduction model based on the mixed phase of itinerant electrons and localized magnetic polarons.     

The structural and magnetic properties of Ni2Mn1−xBxGa Heusler alloys

The influence of the substitution of manganese by boron on the crystal structure and magnetic properties of Ni₂Mn_1−xB_xGa Heusler alloys with 0?x?0.5 has been investigated using X-ray diffraction, thermal expansion, resistivity, and magnetization measurements. The samples with concentrations x<0.25 were found to be of single phase and belonged to the cubic L2₁ crystal structure at room temperature. Crystal cell parameters of the alloys decreased from 5.830 to 5.825 Å with increasing boron concentration (x) from 0 to 0.25. The alloys were ferromagnetically ordered at 5 K and the saturation magnetization decreased with increasing boron concentration. The ferromagnetic ordering and structural transition temperatures for 0?x?0.3 have been observed and the phase (x−T) diagram of the Ni₂Mn_1−xB_xGa system was constructed. The phase (x−T) diagram indicates that the ground state of Ni₂Mn_1−xB_xGa alloys belongs to ferromagnetic martensitic, premartensitic, and austenitic phases in x?0.12, 0.12<x?0.18, and 0.18<x?0.3, respectively. The relative influence of cell parameters and electron concentrations on the phase diagram is discussed.     

First-principles linear muffin-tin orbital investigations in the electronic and magnetic structures of double perovskites Ba2TMoO6 (T=V,Cr, Mn,Fe and Co)

The electronic and magnetic structures of ordered double perovskites Ba₂TMoO₆ (T=V, Cr, Mn, Fe and Co) are systematically investigated by means of the first-principle linear muffin-tin orbitals with the atomic-sphere approximation (LMTO-ASA) method. The calculations are performed by using the both local spin density approximation (LSDA) and the LSDA+U Coulomb interaction schemes. The results show a half-metallic ferrimagnetic ground states for T=Cr, Fe and Co in LSDA+U treatment, whereas half-metallic ferromagnetic character is observed for T=V. For T=Mn, insulating ground state is obtained, stabilized in the antiferromagnetic state. The LSDA+U calculations yield better agreement with the theoretical and the experimental results than do the LSDA.     

Electronic structure and Fermi surface of new K intercalated iron selenide superconductor KxFe2Se2

Using the ab initio FLAPW-GGA method we examine the electronic band structure, densities of states, and the Fermi surface topology for a very recently synthesized ThCr₂Si₂-type potassium intercalated iron selenide superconductor K_xFe₂Se₂. We found that the electronic state of the stoichiometric KFe₂Se₂ is far from that of the isostructural iron pnictide superconductors. Thus the main factor responsible for experimentally observed superconductivity for this material is the deficiency of potassium, i.e. the hole doping effect. On the other hand, based on the results obtained, we conclude that the tuning of the electronic system of the new K_xFe₂Se₂ superconductor in the presence of K vacancies is achieved by joint effect owing to structural relaxations and hole doping, where the structural factor is responsible for the modification of the band topology, whereas the doping level determines their filling.     

Compare of the electronic structures of F- and Ir-doped SmFeAsO

The electronic structures of Fe-based superconductor SmFeAsO_1−xF_x and SmFe_1−yIr_yAsO are compared through X-ray photoemission spectroscopy in this study. With fluorine or iridium doping, the electronic structure and chemical environment of the SmFeAsO system were changed. The fluorine was doped at an oxygen site which introduced electrons to a reservoir Sm–O layer. The iridium was doped at an Fe site which introduced electrons to a conduction Fe–As layer directly. In a parent material SmFeAsO, the magnetic ordering corresponding to Fe3d in the low-spin state is suppressed by both fluorine and iridium doping through suppressing the magnetism of 3d itinerant electrons. Compared to fluorine doping, iridium doping affected superconductivity more significantly due to an iridium-induced disorder in FeAs layers.     

p，n型掺杂剂与Mn共掺杂GaN的电磁性质

采用基于密度泛函理论的第一性原理平面波赝势法计算Mg,Zn,Si,O和Mn共掺GaN,分析比较共掺杂后的电子结构和磁学性质,并分别用平均场近似的海森伯模型和Zener理论估算共掺杂后体系的居里温度（T_C）.计算表明：共掺杂后体系均在能隙深处产生自旋极化杂质带,具有半金属性,能产生自旋注入.p型共掺杂（GaN：Mn-Mg＼Zn）后体系具有较GaN：Mn更稳定的FM态且能使T_C升高;而n型共掺杂（GaN：Mn-Si＼O）后体系FM态稳定性 关键词： Mg Zn Si O和Mn共掺GaN 第一性原理 T_C）')" href="#">居里温度（T_C）     

Structures and magnetic behaviours of TiO2-Mn-TiO2 multilayers

The TiO2-Mn-TiO2 multilayers are successfully grown on glass and silicon substrates by alternately using radio frequency reactive magnetron sputtering and direct current magnetron sputtering. The structures and the magnetic behaviours of these films are characterised with x-ray diffraction, transmission electron microscope (TEM), vibrating sample magnetometer, and superconducting quantum interference device (SQUID). It is shown that the multi-film consists of a mixture of anatase and rutile TiO2 with an embedded Mn nano-film. It is found that there are two turning points from ferromagnetic phase to antiferromagnetic phase. One is at 42 K attributed to interface coupling between ferromagnetic Mn3O4 and antiferromagnetic Mn2O3, and the other is at 97 K owing to the interface coupling between ferromagnetic Mn and antiferromagnetic MnO. The samples are shown to have ferromagnetic behaviours at room temperature from hysteresis in the M-H loops, and their ferromagnetism is found to vary with the thickness of Mn nano-film. Moreover, the Mn nano-film has a critical thickness of about 18.5 nm, which makes the coercivity of the multi-film reach a maximum of about 3.965×10 2 T.     

Planar nano-block structures Tin+1Al0.5Cn and Tin+1Cn (n = 1, and 2) from MAX phases: Structural,electronic properties and relative stability from first principles calculations

Structural, electronic properties and relative stability of quasi-two-dimensional (2D) free-standing planar nano-block (NBs) structures Ti_n+1Al_0.5C_n and Ti_n+1C_n (n = 1 and 2), which can be prepared using the recently developed procedure of exfoliation of corresponding NBs from MAX phases, were examined within first principles calculations in comparison with parent MAX phases Ti₃AlC₂ and Ti₂AlC. We found that in general Ti_n+1C_n and Ti_n+1Al_0.5C_n NBs retain the atomic geometries of the corresponding blocks of the MAX phases, but some structural distortions for the NBs occur owing to the lowering of the coordination number for atoms in the external Ti sheets of the nano-block structures. Our analysis based on their cohesive and formation energies reveals that the stability of the nano-block structures increases with index n (or, in other words, with a growth of the number of Ti–C bonds), the Al-containing NBs becoming more stable than the “pure” Ti–C NBs. Our data show that the magnetization of the simulated planar nano-block structures can be expected; so, for the Ti₃C₂ nano-block the most stable will be the spin configuration, where within each external Ti sheet the spins are coupled ferromagnetically together with antiferromagnetic ordering between opposite external titanium sheets of this nano-block.     

Structural, magnetic and electronic structure studies of Mn doped TiO2 thin films

We report structural, magnetic and electronic structure study of Mn doped TiO₂ thin films grown using pulsed laser deposition method. The films were characterized using X-ray diffraction (XRD), dc magnetization, X-ray magnetic circular dichroism (XMCD) and near edge X-ray absorption fine structure (NEXAFS) spectroscopy measurements. XRD results indicate that films exhibit single phase nature with rutile structure and exclude the secondary phase related to Mn metal cluster or any oxide phase of Mn. Magnetization studies reveal that both the films (3% and 5% Mn doped TiO₂) exhibit room temperature ferromagnetism and saturation magnetization increases with increase in concentration of Mn doping. The spectral features of XMCD at Mn L_3,2 edge show that Mn²⁺ ions contribute to the ferromagnetism. NEXAFS spectra measured at O K edge show a strong hybridization between Mn, Ti 3d and O 2p orbitals. NEXAFS spectra measured at Mn and Ti L_3,2 edge show that Mn exist in +2 valence state, whereas, Ti is in +4 state in Mn doped TiO₂ films.     

Half-metallic ferrimagnetism in Full-Heusler alloy Mn2CuMg

In the paper Ab initio electronic structure calculations are applied to study the electronic structure and magnetism properties of a new Mn-based Heusler alloy Mn₂CuMg. We take into account both possible L 2₁ structures (CuHg₂Ti and AlCu₂Mn types). The CuHg₂Ti-type structure is found to be energetically more favorable than the AlCu₂Mn-type structure and presents half-metallic ferrimagnetism. However, the case of exchanging X with Y atoms in generic formula loses its half-metallicity due to the symmetric surroundings. Calculations show that their total spin moment is −1μ_B for a wide range of equilibrium lattice constants and the total spin magnetic moment is attributed mainly to the two Mn atoms, while the Cu atom is almost non-magnetic. A small total spin moment origins from the antiparallel configurations of the Mn partial moments. The CuHg₂Ti-type Mn₂CuMg alloy keeps a 100% of spin polarization of conduction electrons at the Fermi level, thus opening the way to engineer new half-metallic alloys with the desired magnetic properties.     

First-principles study of ferromagnetism in Zn- and Cd-doped SnO2

The electronic structures and magnetic properties of Zn- and Cd-doped SnO₂ are investigated using first-principles calculations within the generalized gradient approximation (GGA) and GGA+U scheme. The substitutional Zn and Cd atoms introduce holes in the 2p orbitals of the O atoms and the introduced holes are mostly confined to the minority-spin states. The magnetic moment induced by doping mainly comes from the 2p orbitals of the O atoms, among which the moment of the first neighboring O atoms around the dopant are the biggest. The U correction for the anion-2p states obviously increases the moment of the first neighboring O atoms and transforms the ground states of the doped SnO₂ from half-metallic to insulating. The magnetic coupling between the moments induced by two dopants is ferromagnetic and the origin of ferromagnetic coupling can be attributed to the p–d hybridization interaction involving holes.     

Synthesis and magnetic properties of Li-Mn-Zn spinel oxides

LiMn_2−XZn_XO₄ (X<0.5) compounds were prepared by sol-gel method. The specimens with a large substitution degree (X>0.2) led to symmetry reduction from Fdm to P2₁3 in the spinel oxide, while those with a small substitution degree (X<0.1) had Fdm cubic symmetry. The Zn²⁺-substitution led to the enhancement of the low-temperature magnetic susceptibility and a shift in the Weiss constant from negative to positive, indicating that the dominant exchange interaction changed from antiferromagnetic to ferromagnetic. For the compounds with X=0.5, the spontaneous magnetization was 4.48μ_B and the Curie temperature was approximately 21 K. The experimentally obtained magnetization value was close to the value calculated under the assumption that the spins of the Mn⁴⁺ ions were aligned in ferromagnetic form. In addition, the magnetic properties of Li-Mn-Zn spinel oxides were briefly discussed, and compared with those of Li-Mn-M (M=Ni, Mg) spinel oxides.     

Ferromagnetism induced by intrinsic defects and nitrogen substitution in SnO2 nanotube

The possibilities of magnetism induced by intrinsic defects and nitrogen substitution in (5,5) single-wall SnO₂ nanotube are investigated by ab initio calculations. The calculated results indicate that a stoichiometric SnO₂ nanotube is nonmagnetic. The tin (Sn) vacancy can induce the magnetic moments rather than oxygen vacancy, which is originated from the polarization of O 2p electrons. A couple of tin vacancies can lead to the ferromagnetic coupling. A nitrogen substitution for oxygen also produces magnetic moments. When substituting two nitrogen atoms, the characteristics of exchange coupling depend upon the distance of two nitrogen atoms. The longer distance of two nitrogen atoms prefers the ferromagnetic coupling, whereas the short distance leads to the antiferromagnetic coupling.