The B-site ordering in RFe_(0.5)Cr_(0.5)O_(3)ceramics and its effect on magnetic properties

To insight into the B-site ordering in RFe_(0.5)Cr_(0.5)O_(3)ceramics,a series of RFe_(0.5)Cr_(0.5)O_(3)ceramics(R=La,Y,Lu)were synthesized by the sol-gel method,and the structural and magnetic properties were systemically investigated.By using the Rietveld refinement of all samples,it is found that the structural distortion is increased as the R ionic radius decreases,leading to the weakened interactions between Fe/Cr ions.Moreover,the Fe and Cr are arranged in disorder in LaFe_(0.5)Cr_(0.5)O_(3),but partially ordered in YFe_(0.5)Cr_(0.5)O_(3)and LuFe_(0.5)Cr_(0.5)O_(3),showing an increasing trend of the proportion of ordered domains with the decrease of R ionic radius.Through fitting the temperature-dependent magnetizations,it is identified that the magnetization reversal(MR)in disorder LaFe_(0.5)Cr_(0.5)O_(3)is resulted from the competition between the moments of Cr and Fe sublattices.In the partially ordered YFe_(0.5)Cr_(0.5)O_(3)and LuFe_(0.5)Cr_(0.5)O_(3)ceramics,because of the presence of Fe-O-Cr networks in the ordered domains whose moment is antiparallel to that of Fe-O-Fe and Cr-O-Cr in the disordered domains,the compensation temperature T_(comp)of MR is increased by nearly 50 K.These results suggest that the changing of R-site ions could be used very effectively to modify the Fe-O-Cr ordering,apart from the structural distortion,which has a direct effect on the magnetic exchange interactions in RFe_(0.5)Cr_(0.5)O_(3)ceramics.Then at values of composition where ordered domains are expected to be larger in number as compared to disordered domains and with a weaker structural distortion,one can expect a higher transition temperature Tcomp,providing a different view for adjustment of the magnetic properties of RFe_(0.5)Cr_(0.5)O_(3)ceramics for practical applications.

Structural Transition and Magnetic Property of Bi1-xYbxFeO3

Bi1-xYbxFeO3（0〈x〈0.2） powders have been synthesized using a sol-gel method. The X- ray diffraction data show a structural transition from the rhombohedral R3c phase to the orthorhombic Pnma phase between x=0.1 and 0.125, which should induce a ferroelectric- paraelectric transformation. The phase transition is also proven by the Raman spectroscopy. A moderate signal on magnetization appears to illustrate the enhancement of magnetization at the transformation boundary, which is suggested to be the destruction of the spin cycloid structure at low concentration. The appearance of antiferromagnetic ordering is proposed to account for the afterward reduction of the magnetization at high concentration.

Structural and magnetic transition in stainless steel Fe-21Cr-6Ni-9Mn up to 250 GPa

Stainless steel Fe-21Cr-6Ni-9Mn （SS 21-6-9）, with ~21% Cr, ,~6% Ni, and ~ 9% Mn in weight percentage, has wide applications in extensive fields. In the present study, SS 21-6-9 is compressed up to 250 GPa, and its crystal structures and compressive behaviors are investigated simultaneously using the synchrotron angle-dispersive x-ray diffraction technique. The SS 21-6-9 undergoes a structural phase transition from fcc to hcp structure at ~ 12.8 GPa with neglectable volume collapse within the determination error under the quasi-hydrostatic environment. The hcp structure remains stable up to the highest pressure of 250 GPa in the present experiments. The antiferromagnetic-to-nonmagnetic state transition of hcp SS 21-6-9 with the changes of inconspicuous density and structure, is discovered at ~50 GPa, and revealed by the significant change in c/a ratio. The hcp SS-21-6-9 is compressive anisotropic： it is more compressive in the c-axis direction than in the a-axis direction. Both the equations of states （EOSs） of fcc and hcp SS 21-6-9, which are in accordance with those of fcc and hcp pure irons respectively, are also presented. Furthermore, the c/a ratio of hcp SS 21-6-9 at infinite compression, R∞, is consistent with the values of pure iron and Fe-10Ni alloy.

Influence of Substitution of Transition Elements for Fe on the Structure and Magnetic Properties of the Nd_(16)Fe_(75)AI_2B_7 AHoy

1.IntroductionThe influence of substitution of variouselements for Fe on the magnetic propertiesof the NdFeBalloy has been investi-gated by several authors,among which theAl substitution can increase the coercivity[1]and the addition of both Co and Al has beenproved to have a positive effect on im-proving both the coercivity and other per-

First-Principles Study of Two Dimensional Transition Metal Phthalocyanine-Based Metal-Organic Frameworks in Kagome Lattice

Transition metal phthalocyanines (TMPc) and relevant derivatives can act as pervasive molecules for their electronic, magnetic, and optical applications. Numerous researches based on TMPc are carried out, attempting to synthesize novel two-dimensional (2D) metal-organic frameworks. Recently, some 2D poly-TMPc frameworks including FePc [J. Am. Chem. Soc. 133, 1203 (2011)], CoPc [Chem. Commun. 51, 2836 (2015)], and Ni-NiPc [J. Mater. Chem. A 6, 1188 (2018)] frameworks have been successfully synthesized experimentally. Meanwhile, potential applications in catalysis, gas storage, and spintronics were predicted by theoretical studies. Here, we propose a new kind of 2D poly-TMPc frameworks with kagome lattice (denoted as kag-TMPc) and systematically investigate their electronic and magnetic properties by employing first-principles calculations. We have demonstrated that the 2D kag-MnPc framework displays quite stable ferromagnetic ordering with Curie temperature about 125 K as indicated by Monte Carlo simulations based on Heisenberg model and prefers out-of-plane easy-magnetization axis. The 2D kag-CrPc framework is an ideal candidate for S=2 kagome antiferromagnet with RT3 magnetic order. Particularly, the investigations on optical absorption suggest that when the TMPc molecules are self-assembled into 2D kag- TMPc frameworks, their absorption wave bands are broadened, especially in visible region.

Tunable Electronic and Magnetic Properties from Structure Phase Transition of Layered Vanadium Diselenide

The atomic geometry, structure stability, electronic and magnetic properties of VSe2 were systematically investigated based on the density functional theory（DFT）. Varying from 3D to 2D four VSe2 structures, bulk 2H-VSe2 and 1T-VSe2, monolayer H-VSe2 and T-VSe2 are all demonstrated as thermodynamically stable by lattice dynamic calculations. More interestingly, the phase transition temperature is dramatically different due to the lattice size. Finally, owing to different crystal structures, H-VSe2 is semimetallic whereas T-VSe2 is totally metallic and also they have different magnetic moments. Our main argument is that being exfoliated from bulk to monolayer, 2H-VSe2 transforms to T-VSe2, accompanied by both semimetallic-metallic transition and dramatic magnetic moment variation. Our calculations provide a novel structure phase transition and an efficient way to modulate the electronic structure and magnetic moment of layered VSe2, which suggests potential applications as high-performance functional nanomaterial.

Structural and magnetic properties of (Sm_0.5Nd_0.5)_2(Fe_(1-x)Co_x)_(17)compounds

The structure, magnetization, and magnetocrystalline anisotropy wereinvestigated using X-ray diffraction, vibrating sample magnetometer, and AC susceptibility-meter Itis found that the microstructure of (Sm_(0.5)Nd_(0.5))_2(Fe_(1-x)Co_x)_(17) alloys is an(Sm,Nd)_2(Fe,Co)_(17) phase with the rhombohedral Th_2Zn_(17)-type structure. The Curie temperatureT_c increases with the Co concentration increasing, and the magnetization first increases as the Cocontent increases in (Sm_(0.5)Nd_(0.5))_2(Fe_(1-x)Co_x)_(17) alloys and then decreases slowly. Theeasy magnetization direction (EMD) of (Sm_(0.5)Nd_(0.5))_2(Fe_(0.25)Co_(0.75))_(17) is along thec-axis and a strong enhancement of the crystalline anisotropy energy constant K is produced by theaddition of some Co atoms. The anisotropy energy constant reaches the maximum when x = 0.75 and thendecreases slowly with the Co content further increasing. The(Sm_(0.5)Nd_(0.5))_2(Fe_(0.25)Co_(0.75))_(17) compound is an optical candidate for the new permanentmagnet, which possesses a high magnetization, a high Curie temperature, and a large anisotropy.

Tunable magnetic orders in UAu_(1-x)Sb_2

Two nonstoichiometric UAu_(1-x)Sb_2(x = 0.25, 0.1) single crystals are successfully synthesized using a flux method,and their physical properties are comprehensively studied by measuring the dc-magnetization and electrical resistivity. Evidence for at least three magnetic phases is found in these samples. In zero field, both samples undergo an antiferromagnetic transition at a relatively high temperature, and with further cooling they pass through another antiferromagnetic phase,before reaching a ferromagnetic ground state. Furthermore, the magnetic order can be tuned by varying the site occupation of Au. Such a tunable magnetic order may provide an opportunity for exploring the potential quantum critical behavior in this system.

R-site cation randomness effect in the A-site ordered Y_(0.5)La_(0.5)BaMn_2O_6 compound

The R/Ba-ordered and R-site mixed compound Y0.5La0.5BaMn2O6 is synthesized, in which （Y, La） and Ba are regularly arranged, while Y and La randomly occupy the R-site. Y0.5La0.5BaMn2O6 has a tetragonal unit cell with a space group of P4/mmm. A structural transition between tetragonal and orthorhombic is observed at about 325 K by X-ray powder diffraction （XRD）. Thermal magnetic measurement shows the occurrence of an antiferromagnetic transition at the temperature TN～190 K. Anomalies in magnetization, resistivity and lattice parameters observed around 340 K indicate a charge/orbital order transition accompanying the structural phase transition. The R-site randomness effect is discussed to interpret the different properties of Y0.5La0.5BaMn2O6 between NdBaMn2O6 and SmBaMn2O6.

Crystal structures, phase relationships, and magnetic phase transitions of R_5M_4 compounds (R = rare earths, M = Si, Ge)

Our recent studies of the crystal structures, phase transitions, and magnetic properties of intermetallic compounds RsM4 （R = rare earths; M = Si, Ge） are reviewed briefly. First, crystal structures, phase relationships, and magnetic prop- erties of several 5：4 compounds, including Nd5 Si4-xGex, Pr5 Si4_xGex, Gds-xLaxGe4, La5 Si4, and Gd5 Sn4, are presented. In particular, the canted spin structures as well as the magnetic phase transitions in PrsSi2Ge2 and PrsGe4 investigated by neutron powder diffractions and small-angle neutron scattering are reviewed. Second, the crystal structures and magnetic properties of the most studied compounds Gds（Si,Ge）4 are summarized. The focus is on the parent compound GdsGe4, which is an amazing material exhibiting magnetic anisotropy, angular dependent spin-flop transition, metastable magnetic response, Griffiths-like phase, thermal effect under pulsed fields, antiferromagnetic and ferromagnetic resonances, pro- nounced effects of impurities, and high-field induced magnetic transitions.

Structural phase transition, precursory electronic anomaly, and strong-coupling superconductivity in quasi-skutterudite (Sr1-xCax)3Ir4Sn13 and Ca3Rh4Sn13

The interplay between superconductivity and structural phase transition has attracted enormous interest in recent years. For example, in Fe-pnictide high temperature superconductors, quantum fluctuations in association with structural phase transition have been proposed to lead to many novel physical properties and even the superconductivity itself. Here we report a finding that the quasi-skutterudite superconductors （Sr1-xCax）3Ir4Sn13 （x = 0, 0.5, 1） and Ca3Rh4Snl3 show some unusual properties similar to the Fe-pnictides, through 119Sn nuclear magnetic resonance （NMR） measurements. In （Sr1-xCax）3Ir4Sn13, the NMR linewidth increases below a temperature T＊ that is higher than the structural phase transition temperature Ts. The spin-lattice relaxation rate （1/T1 ） divided by temperature （T）, 1/TI T and the Knight shift K increase with decreasing T down to T＊, but start to decrease below T＊, and followed by more distinct changes at Ts. In contrast, none of the anomalies is observed in Ca3Rh4Sn13 that does not undergo a structural phase transition. The precursory phenomenon above the structural phase transition resembles that occurring in Fe-pnictides. In the superconducting state of Ca3Ir4Sn13, 1/T1 decays as exp（-△/kBT） with a large gap △ = 2.21kBTc, yet without a Hebel-Slichter coherence peak, which indicates strong-coupling superconductivity. Our results provide new insight into the relationship between superconductivity and the electronic-structure change associated with structural phase transition.

Magnetic ordering induced magnetodielectric effect in Ho_(2)Cu_(2)O_(5) and Yb_(2)Cu_(2)O_(5)

Materials with strongly coupled magnetic and electronic degrees of freedom provide new possibilities for practical applications.In this paper,we have investigated the structure,magnetic property,and magnetodielectric(MD) effect in Ho_(2)Cu_(2)O_(5) and Yb_(2)Cu_(2)O_(5) poly crystalline samples,which possess a non-centrosymmetric polar structure with space group Pna2_(1).In Ho_(2)Cu_(2)O_(5),Ho^(3+) and Cu^(2+) sublattices order simultaneously,exhibiting a typical paramagnetic to antiferromagnetic transition at 13.1 K.While for Yb_(2)Cu_(2)O_(5),two magnetic transitions which originate from the orderings of Yb^(3+)(7.8 K) and Cu^(2+)(13.5 K) sublattices are observed.A magnetic field induced metamagnetic transition is obtained in these two cuprates below Neel temperature(T_(N)).By means of dielectric measurement,distinct MD effect is demonstrated by the dielectric anomaly at T_(N.)Meanwhile,the MD effect is found to be directly related to the metamagnetic transition.Due to the specific spin configuration and different spin evolution in the magnetic field,a positive MD effect is formed in Ho_(2)Cu_(2)O_(5),and a negative one is observed in Yb_(2)Cu_(2)O_(5).The spontaneous dielectric anomaly at T_(N) is regarded as arising from the shifts in optical phonon frequencies,and the magnetoelectric coupling is used to interpret the magnetic field induced MD effect.Moreover,an H-T phase diagram is constructed for Ho_(2)Cu_(2)O_(5) and Yb_(2)Cu_(2)O_(5) based on the results of isothermal magnetic and dielectric hysteresis loops.

Structural Dependence of Magnetic and Transport Properties in Doped Manganite Perovskites

In this paper, the magnetic and transport properties in ABO3-type perovskite-like manganites as functions of the structure have been discussed from the viewpoints of A- and B-site doping, respectively. For the A-site doping, two simple parameters, tolerance factor t and variance of the A-cation radius distribution s, can be used to characterize the magnetic/resistive phase diagram. For the B-site doping, the case is complicated due to the direct action to the center of double exchange. However, the dopant-size-induced local strain effect plays an important role in the physical properties besides the size mismatch between A- and B-site ions.

First-principles investigation of the electronic structure and magnetism of eskolaite

The electronic structure and magnetism of eskolaite are studied by using first-principles calculations where the on-site Coulomb interaction and the exchange interaction are taken into account and the LSDA＋U method is used. The calculated energies of magnetic configurations are very well fitted by the Heisenberg Hamiltonian with interactions in five neighbour shells; interaction with two nearest neighbours is found to be dominant. The Neel temperature is calculated in the spin-3/2 pair-cluster approximation. It is found that the measurements are in good agreement with the calculations of lattice parameters, density of states, band gap, local magnetic moment, and the Neel temperature for the values of U and J that are close to those obtained within the constrained occupation method. The band gap is of the Mott-Hubbard type.

Effects of melt overheating degree on undercooling degree and amorphous forming of Nd_9Fe_(85-x)Ti_4C_2B_x(x=10, 12) magnetic alloys

The effectsof melt overheating degree on the undercooling degree and resultant solidification structures of Nd9Fe85-xTi4C2Bx（x=10, 12） glass-forming alloyswerestudied by differential thermal analysis combining with solidification structure analysis. The results indicate that the undercooling degree of Nd9Fe85-xTi4C2Bx（x=10, 12） alloys significantly increaseswith the rise of melt overheating degree, and two overheating degree thresholds corresponding to the drastic increase of the mean undercooling degree are found for each of the alloys. The existence of two turning points of the mean undercooling degreescan be linked to the structure transitions inside the overheated melts, which result in the evident increase of volume fraction of amorphous phasein the solidified structures.

Effect of physical disturbance on the structure of needle coke

Through different preparation technology, this paper reports that the needle coke is prepared with coal-tar pitch under the effect of magnetic field and ultrasonic cavitation. It studies the effect of physical disturbance on the structure of needle coke. The structure of needle coke is characterized by scanning electron microscope and x-ray diffractometer, and the influence mechanism is analysed. Results showed that the structure and property of needle coke could be effectively improved by magnetic field and ultrasonic cavitations, such as degree of order, degree of graphitization and crystallization. Comparatively speaking, the effect of magnetic field was greater. The graphitization degree of needle coke prepared under the effect of magnetic field is up to 45.35%.

Full-Sized Pore Structure and Fractal Characteristics of Marine-Continental Transitional Shale: A Case Study in Qinshui Basin, North China

Based on 10 shale samples collected from 4 wells in Qinshui Basin,we investigate the full-sized pore structure and fractal characteristics of Marine-Continental transitional shale by performing organic geochemistry,mineralogical composition,Nitrogen gas adsorption(N2 adsorption)and Nuclear Magnetic Resonance(NMR)measurements and fractal analysis.Results show that the TOC content of the shale samples is relatively high,with an average value of 2.44wt%,and the thermal evolution is during the mature-over mature stage.The NMR T2 spectrum can be used to characterize the fullsized pore structure characteristics of shale.By combining N2 adsorption pore structure parameters and NMR T2 spectrums,the surface relaxivity of samples are calculated to be between 1.7877 um/s and 5.2272 um/s.On this basis,the T2 spectrums are converted to full-sized pore volume and surface area distribution curves.The statistics show that the pore volume is mainly provided by mesopore,followed by micropore,and the average percentages are 65.04%and 30.83%respectively;the surface area is mainly provided by micropore,followed by mesopore,and the average percentages are 60.8004%and 39.137%respectively;macropore contributes little to pore volume and surface area.The pore structure characteristics of shale have no relationship with TOC,but strong relationships with clay minerals content.NMR fractal dimensions Dmicro and Dmeso have strong positive relationships with the N2 adsorption fractal dimensions D1 and D2 respectively,indicating that Dmicro can be used to characterize the fractal characteristics of pore surface,and Dmeso can be used to characterize the fractal characteristics of pore structure.The shale surface relaxivity is controlled by multiple factors.The increasing of clay mineral content,pore surface area,pore surface fractal dimension and the decreasing of average pore size,will all lead to the decreasing of shale surface relaxivity.

Microstructure and magnetic properties of granularFePt/(FePt)_(27)Ti_(73) films for ultrahigh-density recording media

FePt granular films were prepared by direct current facing-target magnetron sputtering system onto glass substrates and subsequently in-situ annealed in vacuum. Vibrating sample magnetometer, X-ray diffraction and scanning probe microscope were applied to study the magnetic properties, microstructures, morphologies and domain structures of the samples. （FePt）27Ti73 bilayer films were fabricated at various conditions to investigate the effect of Ti on FePt grains. The results show that without Ti matrix layer, FePt films deposited onto the glass substrates are fcc disordered; with addition of Ti matrix layer, FePt/Ti films form a ternary （FePt）27Ti73 alloy possessing fcc and L10 （111） mixed texture. FePt/（FePt）27Ti73 films with perfectly ordered L10（111） structure and unique magnetic properties can be obtained at Ti thickness of 35nm and substrate temperature of 250℃. The maximum coercivity is more than 240kA/m and the squareness ratio is more than 0.9. The obtained results suggest that the granular FePt/（FePt）27Ti73 films can be applicable to ultrahigh-density magnetic recording media.