Magnetism and Optical Property of Mn-Doped Monolayer CrSi<Subscript>2</Subscript> by First-Principle Study

We investigate magnetism and optical properties of intrinsic and Mn-doped monolayer CrSi₂ using the first-principle methods based on density functional theory. The results show that both monolayer CrSi₂ sheets are metallic and ferromagnetic (FM) that hold promise in future 2D magnetic devices. In spite the slight reduction of the total magnetic moment of system after Mn doping in monolayer CrSi₂, the formation energies of ferromagnetic CrSi₂ are also reduced. So, Mn doping in monolayer CrSi₂ can have more promising applications in spintronics and magnetic storage. The optical properties of monolayer CrSi₂, including the absorption spectra, reflectivity, refractive index, loss function and dielectric function are also calculated. The intensity of reflectivity in far-infrared ranges is enhanced and real part n of refractive index decreases after Mn doping. The real part n of the refractive index is nearly constant (?1) beyond 13 eV indicating that monolayer CrSi2 is vacuum like and fully transparent.     

Magnetic,magnetocaloric properties,and critical behavior in a layered perovskite La<Subscript>1.4</Subscript>(Sr<Subscript>0.95</Subscript>Ca<Subscript>0.05</Subscript>)<Subscript>1.6</Subscript>Mn<Subscript>2</Subscript>O<Subscript>7</Subscript>

We report the results of magnetic, magnetocaloric properties, and critical behavior investigation of the double-layered perovskite manganite La_1.4(Sr_0.95Ca_0.05)_1.6Mn₂O₇. The compounds exhibits a paramagnetic (PM) to ferromagnetic (FM) transition at the Curie temperature T _C = 248 K, a Neel transition at T _N = 180 K, and a spin glass behavior below 150 K. To probe the magnetic interactions responsible for the magnetic transitions, we performed a critical exponent analysis in the vicinity of the FM–PM transition range. Magnetic entropy change (??S _M) was estimated from isothermal magnetization data. The critical exponents β and γ, determined by analyzing the Arrott plots, are found to be T _C = 248 K, β = 0.594, γ = 1.048, and δ = 2.764. These values for the critical exponents are close to the mean-field values. In order to estimate the spontaneous magnetization M _S(T) at a given temperature, we use a process based on the analysis, in the mean-field theory, of the magnetic entropy change (??S _M) versus the magnetization data. An excellent agreement is found between the spontaneous magnetization determined from the entropy change [(??S _M) vs. M ²] and the classical extrapolation from the Arrott curves (µ₀H/M vs. M ²), thus confirming that the magnetic entropy is a valid approach to estimate the spontaneous magnetization in this system and in other compounds as well.     

Structural and Magnetic Properties of Transition Metal-Adsorbed MoS<Subscript>2</Subscript> Monolayer

The electronic and magnetic properties of transition metal (TM) atoms (TM = Co, Cu, Mn Fe, and Ni) adsorbed on a MoS₂ monolayer are investigated by density functional theory (DFT). Magnetism appears in the case of Co, Mn, and Fe. Among the three magnetic cases, the Co-adsorbed system has the most stable structure. Therefore, we further study the interaction in the two-Co-adsorbed system. Our results show that the interaction between the two Co atoms is always ferromagnetic (FM) and the p–d hybridization mechanism results in such ferromagnetic states. However, the FM interaction is obviously suppressed by increasing the Co–Co distance, which could be well explained by the Zener–Ruderman–Kittel–Kasuya–Yosida (RKKY) theory. Moreover, similar magnetic behavior is observed in the two-Mn-adsorbed system and a longrange FM state is shown. Such interesting phenomena suggest promising applications of TM-adsorbed MoS₂ monolayer in the future.     

Study of the Electronic Structure,Magnetic and Elastic Properties and Half-Metallic Stability on Variation of Lattice Constants for CoFeCr<Emphasis Type="Italic">Z</Emphasis> (<Emphasis Type="Italic">Z</Emphasis> = P,As, Sb) Heusler Alloys

Structural, elastic, magnetic and electronic properties of CoFeCrZ (Z = P, As, Sb) Heusler alloys in their YI-type structure have been computed by density functional theory-based WIEN2k code within generalized gradient approximation for exchange correlation functions. Values of formation energy and elastic constants verify the stability of these alloys. True half metallic ferromagnetic behaviour with 100% spin polarization and good band gap in the minority spin are obtained for all the alloys. Magnetic moment of these alloys is 4.00 μ _B , which matches well with the value predicted from Slater-Pauling rule. Half-metallicity is maintained over a wide range of lattice constants making these alloys promising for spintronics device applications.     

Effect of spin polarization on the structural properties and bond hardness of Fe<Subscript><Emphasis Type="Italic">x</Emphasis></Subscript>B (<Emphasis Type="Italic">x</Emphasis> = 1, 2, 3) compounds first-principles study

In this paper, spin and non-spin polarization (SP, NSP) are performed to study structural properties and bond hardness of Fe _x B (x = 1, 2, 3) compounds using density functional theory (DFT) within generalized gradient approximation (GGA) to evaluate the effect of spin polarization on these properties. The non-spin-polarization results show that the non-magnetic state (NM) is less stable thermodynamically for Fe _x B compounds than spin-polarization by the calculated cohesive energy and formation enthalpy. Spin-polarization calculations show that ferromagnetic state (FM) is stable for Fe _x B structures and carry magnetic moment of 1.12, 1.83 and 2.03 μB in FeB, Fe₂B and Fe₃B, respectively. The calculated lattice parameters, bulk modulus and magnetic moments agree well with experimental and other theoretical results. Significant differences in volume and in bulk modulus were found between the ferromagnetic and non-magnetic cases, i.e., 6.8, 32.8%, respectively. We predict the critical pressure between ferromagnetic and non-magnetic phases. The model for hardness calculation using Mulliken population coupled to semi-empirical hardness theory proved effective in hardness prediction for the metal borides which agree well with the experimental values. These results would help to gain insight into the spin-polarized effect on the structural and bond hardness.     

Influence of Na Addition on Magnetic and Magnetocaloric Effects of La<Subscript>0.67</Subscript>Pb<Subscript>0.13</Subscript>Na<Subscript>0.2</Subscript>MnO<Subscript>3</Subscript> Ceramics

Structural, magnetic, magnetocaloric, and electrical properties are reported for mixed-valence manganite La_0.67Pb_0.13Na_0.2MnO₃. X-ray diffraction reveals that the sample crystallizes in the rhombohedric structure with the R-3c space group. The magnetic properties of the polycrystalline La_0.67Pb_0.13Na_0.2MnO₃ compound are discussed in detail, based on the susceptibility, magnetization, and isotherm. The sample presents a ferromagnetic property with T _C= 275 K and a Griffiths phase at T _G= 325 K which gives the existence of ferromagnetic clusters in the paramagnetic domain. A large deviation is usually observed between field cooled (FC) and zero field cooled (ZFC). M(T) is a low temperature below the blocking temperature. At 40 K, a spin-glass or a cluster-glass state is seen to arise from a ferromagnetic state. This is caused by the competition between the antiferromagnetic and ferromagnetic interactions. The electrical properties show the presence of a metal–semiconductor transition at T _M?Sc. To understand the dependence of disorder with the transport mechanism, we used the phenomenological equation for resistivity under a percolation approach, which is dependent on the phase segregation of a paramagnetic semiconductor and ferromagnetic metallic regions.     

Metastable phases in the Ni<Subscript>75</Subscript>Nb<Subscript>12</Subscript>B<Subscript>13</Subscript> alloy prepared under nonequilibrium conditions

The structure of Ni₇₅Nb₁₂B₁₃ alloys prepared by liquid quenching (LQ) and mechanical alloying (MA) has been studied by x-ray diffraction. The alloy prepared by LQ at a cooling rate of ～10⁶ K/s is shown to be fully amorphous, while MA yields an amorphous-crystalline material in which the predominant phase is an fcc Ni〈Nb,B〉 solid solution. The thermal stability of the alloys and their structural transformations on heating have been studied by differential scanning calorimetry. The amorphous phase obtained by LQ is shown to crystallize at 490°C. After heating to 720°C, the alloy consists of two equilibrium phases: Ni₂₁Nb₂B₆ (τ) and Ni₅Nb₃B₂ (z). Heating the MA alloy to 720°C leads to the formation of a stable τ-phase, while the Ni-based fcc solid solution remains supersaturated and, hence, metastable. Increasing the milling time leads to the formation of nanocrystalline τ and Ni₃B phases, in addition to the Ni-based fcc solid solution, which corresponds to the equilibrium phase composition of the Ni₇₅Nb₁₂B₁₃ alloy in the Ni-Nb-B phase diagram. The effect of high-energy milling on the phase composition of the alloy is similar to that of heat treatment.     

Study of Electronic Structure,Magnetism, and Half-Metallicity of New Heusler Compounds CsTmO<Subscript>2</Subscript> (Tm = Fe,Co, Ni,and Cu)

The density functional calculations were performed using the full-potential linearized augmented plane wave (FPLAPW) method for new Heusler alloys CsTmO₂ (Tm = Fe, Co, Ni, and Cu). All compounds were stable in FM AlCu₂Mn-type structure. Results revealed that these alloys can be experimentally synthesized according to the calculated cohesive and formation energies. CsTmO₂ (Tm = Fe, Co, Ni, and Cu) alloys in AlCu₂Mn-type and CuHg₂Ti-type structures were half-metallic ferromagnets. The origin of half-metallicity in CsNiO₂ alloy was also discussed. The total magnetic moment of CsTmO₂ (Tm = Fe, Co, Ni, and Cu) alloys in both structures were 3 μ_B per formula unit and obeyed the Slater-Pauling rule (M_tot =?22 ? Z_tot). The relationship between the magnetism and half-metallicity of all compounds and the lattice constants was also studied. The half-metallic character in combined alloys CsTmO₂ (Tm = Fe, Co, Ni, and Cu) improved in comparison with Heusler alloys including transition metals which indicated that they may be good candidates for practical applications in spintronics.     

Thermodynamic properties and homogeneity regions of Tl<Subscript>6</Subscript>SCl<Subscript>4</Subscript> and Tl<Subscript>5</Subscript>Se<Subscript>2</Subscript>Cl

In this activity system Tl-Tl₂X-X (X = S, Se)are studied using emf measurements of concentration chains relative thallic electrode. The solid phase diagrams of these systems are clarified, homogeneity areas of the compounds Tl₆SCl₄ and Tl₅Se₂Cl are determined. On the basis of emf measurement results, relative partial molar functions of thallium in alloys and standard integral thermodynamic functions (ΔG ⁰(298 K), ΔH ⁰ (298 K), ΔS ⁰ (298 K)) of the ternary compounds Tl₆SCl₄ and Tl₅Se₂ Cl and phases of variable composition based on the latter are calculated.     

Origin of the Magnetism in Undoped and Mn-Doped In<Subscript><Emphasis Type="Bold">2</Emphasis></Subscript>O<Subscript><Emphasis Type="Bold">3</Emphasis></Subscript>: A First-Principles Study

The magnetism of undoped and Mn-doped In₂O₃ has been investigated by employing density functional calculations. For undoped In₂O₃, a neutral In vacancy in In₂O₃ leads to the formation of a net moment of 3 μ _B, which originates from the strong spin polarization of 2p orbitals of O atoms. While, Mn-doped In₂O₃ system shows robust ferromagnetism which can be attributed to the p-d hybridization between Mn and their neighboring O atoms. In addition, because two O atoms between the two Mn atoms are removed, the ground state of the system have a transformation from the ferromagnetic to the antiferromagnetic state, which further demonstrates that the ferromagnetism is mediated through the p-d interaction.     

Inducement of Itinerant Electron Transport in Charge-Ordered Pr<Subscript>0.6</Subscript>Ca<Subscript>0.4</Subscript>MnO<Subscript>3</Subscript> by Ba Doping

The effects of Ba ²⁺ doping on the electrical and magnetic properties of charge-ordered Pr_0.6Ca_0.4MnO₃ were investigated through electrical resistivity and AC susceptibility measurements. X-ray diffraction data analysis showed an increase in unit cell volume with increasing Ba ²⁺ content indicating the possibility of substituting Ba ²⁺ for the Ca-site. Electrical resistivity measurements showed insulating behavior and a resistivity anomaly at around 220 K. This anomaly is attributed to the existence of charge ordering transition temperature, \(T^{\mathrm {R}}_{\text {CO}}\) for the x = 0 sample. The Ba-substituted samples exhibited metallic to insulator transition (MI) behavior, with transition temperature, T _MI, increasing from ～98 K (x = 0.1) to ～122 K (x = 0.3). AC susceptibility measurements showed ferromagnetic to paramagnetic (FM-PM) transition for Ba-substituted samples with FM-PM transition temperature, T _c, increasing from ～121 K (x = 0.1) to ～170 K (x = 0.3), while for x = 0, an antiferromagnetic to paramagnetic transition behavior with transition temperature, T _N, ～170 K was observed. In addition, inverse susceptibility versus T plot showed a deviation from the Curie–Weiss behavior above T _c, indicating the existence of the Griffiths phase with deviation temperature, T _G, increasing from 160 K (x = 0.1) to 206 K (x = 0.3). Magnetoresistance, MR, behavior indicates intrinsic MR mechanism for x = 0.1 which changed to extrinsic MR for x > 0.2 as a result of Ba substitution. The weakening of charge ordering and inducement of ferromagnetic metallic (FMM) state as well as increase in both T _c and T _MI are suggested to be related to the increase of tolerance factor, τ, and increase of e _g ?electron bandwidth as average ionic radius at A-site, <r _A> increased with Ba substitution. The substitution may have reduced MnO₆ octahedral distortion and changed the Mn–O–Mn angle which, in turn, promotes itinerancy of charge carrier and enhanced double exchange mechanism. On the other hand, increase in A-site disorder, which is indicated by the increase in σ ² is suggested to be responsible for the widening of the difference between T _c and T _MI.     

Ferromagnetism in Fe-doped BaTiO<Subscript>3</Subscript> Ceramics

Polycrystalline samples of BaTi_1?xFe_xO₃ (x = 0.00–0.30) are prepared by solid-state reaction method and their structural and magnetic properties are studied. Detailed investigation of XRD patterns reveal the coexistence of tetragonal (space group P4mm) and hexagonal phases (space group P6 ₃/mmc) for x ≥ 0.1. Magnetic measurements reveal room-temperature ferromagnetism in x = 0.15–0.3 samples, and their ferromagnetic transition temperature increases from 397 K for x = 0.15 to 464 K for x = 0.3. The initial magnetization curves for x = 0.15–0.3 are analyzed in terms of bound magnetic polaron (BMP) model. The analysis of susceptibility data in the paramagnetic region by Curie-Weiss law confirms the ferromagnetic transition for x ≥ 0.15 and the effective magnetic moment systematically increases with increase in Fe concentration.     

High-temperature ordering-phase separation transition in the Fe<Subscript>50</Subscript>Co<Subscript>50</Subscript> alloy

High-temperature (above 1200°C) B2 ordering has been detected in the Fe₅₀Co₅₀ alloy by selected area electron diffraction. X-ray photoelectron spectroscopy data indicate that the transition from phase separation to ordering is accompanied by changes in both the d-electron valence band spectrum (ordering increases 3d-electron localization at the Fe atoms) and the 3s core level spectrum (phase separation increases the exchange interaction between the electron spins of the partially filled 3d shell and ionized 3s shell of the Fe and Co atoms). We conclude that an ordering-phase separation transition occurs not only at 730°C but also at a temperature slightly above 1200°C.     

Inhomogeneous State of the Bi<Subscript>2</Subscript>Te<Subscript>3</Subscript> Doped with Manganese

Basing on electron spin resonance (ESR) data for Bi₂Te₃ doped by Mn ions we argue that this compound can be inhomogeneous and consists of two components with the different structures. Its main phase Bi _2?x Mn _x Te ₃ is intertwined with the microscopical inclusions of MnBi phase. The integral volume of these intermetal clusters is less than 1 % but nevertheless they exert the serious impact on the dynamic magnetic properties of the entire system. These inclusions are ferromagnetic with the Curie temperature of 630 K, while the main bulk phase Bi _2?x Mn _x Te ₃ has x= 0.05 orders at T _c= 10 K (qualitatively this twophase picture is valid not only for this given x). Below this temperature two ferromagnetic phases coexist. Since the integral spontaneous polarization in MnBi phase is averaged out due to its random orientations in different clusters the time-reversal symmetry of Bi ₂Te ₃ doped by Mn ions is violated only at the low-temperature ferromagnetic transition.     

Crystal Growth and Magneto-transport of Bi<Subscript>2</Subscript>Se<Subscript>3</Subscript> Single Crystals

In this letter, we report on the growth and characterization of bulk Bi ₂Se ₃ single crystals. The studied Bi ₂Se ₃ crystals are grown by the self-flux method through the solid-state reaction from high-temperature (950 °C) melt of constituent elements and slow cooling (2 ℃/h). The resultant crystals are shiny and grown in the [00l] direction, as evidenced from surface XRD. Detailed Reitveld analysis of powder X-ray diffraction (PXRD) of the crystals showed that these are crystallized in the rhombohedral crystal structure with a space group of R3m (D5), and the lattice parameters are a = 4.14 (2), b = 4.14 (2), and c = 28.7010 (7) Å. Temperature versus resistivity (ρ?T) plots revealed metallic conduction down to 2 K, with typical room temperature resistivity (ρ _{300 K}) of around 0.53 m Ω-cm and residual resistivity (ρ _{0 K}) of 0.12 m Ω-cm. Resistivity under magnetic field [ ρ(T)H] measurements exhibited large + ve magneto-resistance right from 2 to 200 K. Isothermal magneto-resistance [ ρH] measurements at 2, 100, and 200 K exhibited magneto-resistance (MR) of up to 240 %, 130 %, and 60 %, respectively, at 14 T. Further, the MR plots are nonsaturating and linear with the field at all temperatures. At 2 K, the MR plots showed clear quantum oscillations at above say 10 T applied field. Also, the Kohler plots, i.e., Δρ/ ρ _oversus B/ ρ, were seen consolidating on one plot. Interestingly, the studied Bi ₂Se ₃ single crystal exhibited the Shubnikov-de Haas (SdH) oscillations at 2 K under different applied magnetic fields ranging from 4 to 14 T.     

Metamagnetic Transition and Magnetocaloric Effect in La<Subscript>0.45</Subscript>Dy<Subscript>0.05</Subscript>Ca<Subscript>0.5</Subscript>Mn<Subscript>0.9</Subscript>V<Subscript>0.1</Subscript>O<Subscript>3</Subscript> Compound

La_0.45Dy_0.05Ca_0.5Mn_0.9V_0.1O₃, prepared by solid-state route, was characterized using x-ray diffraction at room temperature. The Rietveld refinement shows that the sample crystallizes in orthorhombic structure with Pbnm space group. A secondary phase LaVO₄ has been also detected. The temperature dependence of the magnetization was investigated to determine the characteristics of the magnetic transition. The sample exhibits a paramagnetic-ferromagnetic transition (PM-FM) at T _C = 81 ± 0.7 K when temperature decreases. The study of the inverse of susceptibility reveals the presence of ferromagnetic clusters in the paramagnetic region. A metamagnetic transition was observed from the M(H) curves and the magnetic entropy change was calculated from magnetization curves at different temperatures in order to evaluate the magnetocaloric effect.     

Phase relations and thermoelectric properties of alloys in the Bi<Subscript>2</Subscript>Te<Subscript>3</Subscript>-Bi<Subscript>2</Subscript>Se<Subscript>3</Subscript> system

Using differential thermal analysis and x-ray diffraction, we have shown that the Bi₂Te₃-Bi₂Se₃ system contains a continuous series of solid solutions in a narrow temperature range and a compound of composition Bi₂Te₂Se below the solidus line. The liquidus and solidus lines determined using zone-melted samples differ little from those reported in the literature for equilibrium samples. The Bi₂Te_3?x Se _x solid-solution phase extends to ～-14 mol % Bi₂Se₃ (Bi₂Te_2.58Se_0.42). The thermoelectric power of the alloys drops sharply near the boundary of the two-phase region. Within the homogeneity range of Bi₂Te₂Se (33.3 mol % Bi₂Se₃), the thermoelectric power factor has a minimum, while the thermoelectric power has a small maximum.     

Comparative Magnetic and Structural Properties Study of Micro- and Nanopowders of Nd<Subscript>2</Subscript>Fe<Subscript>14</Subscript>B Doped with Ni

Micropowders of melted and heat-treated Nd₁₆(Fe_76?x Ni _x )B₈ alloys system, with x = 0, 10, 20, and 25 (size distribution under 20 μm), were studied and compared with the study of nanopowders obtained, from the previous ones, by surfactant-assisted ball-milling process during 2 h. By XRD, a majority of Nd₂Fe₁₄B hard phase and a minority of α-Fe, Nd_1.1Fe₄B₄ and NdNi₂ phases were detected. The last one increases with Ni content. The crystallite size of the hard phase, in both types of samples, is not affected by the Ni content; however, the grains in micropowders are oblate, with a mean size of 37 nm, while those of the nanopowders are symmetric, with a mean size of 35 nm. Mössbauer spectra were fitted with seven sextets, which correspond to the six ferromagnetic sites of the hard phase and that of the α-Fe, and a doublet corresponding to the paramagnetic Nd_1.1Fe₄B₄ phase. The mean hyperfine magnetic field, for both types of samples, decreases with Ni content. The hysteresis loops of both types of samples show a hard magnetic character, however, the coercive field and the M _r/M _s values for nanopowders are greater than those obtained for micropowders for all the Ni contents. Values of H _c = 2 kOe and M _r/ M _s = 0.54 were obtained for nanopowders with 10 at.% Ni. From the hysteresis loops, which include the initial magnetization curve, Henkel plots for all the samples were obtained. These plots show that for micropowders, the predominant magnetic interaction is of dipolar type, while for nanopowders, the ferromagnetic exchange is the predominant one, which favored the magnetization.     

Study of Semimagnetic Mn-Doped WO<Subscript>3</Subscript> Nanoparticles Synthesised by Precipitation Method: Hydrogenation Creates a Promising DMS

Abstract Tungsten oxide (WO₃) nanoparticles doped with different amounts of manganese ions (W_1?x Mn _x O₃, where x =?0.011, 0.022 and 0.044) were synthesised by hydraulic acid-assisted precipitation, followed by thermal calcinations. The powders were characterised by X-ray fluorescence (XRF), X-ray diffraction (XRD), diffuse reflectance spectroscopy (DRS) and magnetic measurements. The monoclinic structure at room temperature (～293 K) found for un-doped WO₃ was preserved even with Mn doping. However, doping with Mn ions caused decease in unit-cell volume and slight increase in crystallite size (CS) of host WO₃. The hydrogenation was observed to corrode the crystallites without changing in crystalline structure. Controllable room-temperature ferromagnetic (RT-FM) properties were obviously observed with hydrogenated WO₃ doped with Mn. In addition, there existed an optimum doping concentration of Mn in WO₃ to obtain superior FM properties. Therefore, Mn-doped WO₃ nanopowders, owning to these amazingly tunable magnetic properties, could be considered a potential candidate for many applications partially required FM properties such as optical phosphors and catalysts.     

Effect of tensile stresses on the magnetoelasticity of Fe<Subscript>64</Subscript>Co<Subscript>21</Subscript>B<Subscript>15</Subscript> ferromagnetic ribbons

The effect of constant tensile elastic stresses on the field dependence of the magnetoelasticity (ΔE effect) of Fe₆₄Co₂₁B₁₅ amorphous ferromagnetic ribbons after thermomagnetic treatment in a temperature interval from 290 to 360°C has been studied. The maximum value of the negative ΔE effect increases upon application of a relatively small tensile stress and decreases under the action of large stresses. In addition, the application of tensile stresses decreases the magnetic field corresponding to a maximum negative ΔE effect. The results are explained based on notions about the influence of constant tensile stresses on the domain structure of ferromagnetic materials with positive magnetostriction and induced uniaxial anisotropy.