First-principles investigations of Cr doping effects on electronic structure and magnetic properties in Sr2FeReO6

The electronic structures and magnetic properties of double perovskites Sr₂Fe_1−xCr_xReO₆ (x=0.0, 0.25, 0.5, 0.75, 1.0) have been studied within the local spin density approximation (LSDA) and LSDA+U schemes. The calculated results reveal that with increasing Cr content the cell volume shrinks 2.61%; the Fe/Cr site magnetic moment decreases while the Re-site moment increases. The total spin magnetic moment linearly decreases with the Cr doping from 3.00μB for x=0.00 down to 1.00μB for x=1.00 per formula unit. The magnetic coupling constants increase with increasing x. The electronic structure calculations indicate that the electronic concentration in the Re spin-down subband slightly increases resulting from the increase of bonding-antibonding interaction between the localised and the delocalised states in spin-down band; the coupling of O-2p_↑ and transition-metal-3d_↑ is substantially enhanced with the Cr doping. We discuss the origin of the anomalously high TC of Cr-doped Sr₂FeReO₆ compounds in terms of band hybridization effects.     

An estimation of the magnetic disorder at Fe/Cr interfaces in coupled and non-coupled Fe/Cr multilayers

The antiferromagnetic coupling at the Fe/Cr interfaces, inferred from the orientation of the Cr magnetic moments, is used to estimate the magnetic disorder resulting from the interfacial roughness in Fe/Cr multilayers. A crossover from in-plane to out-of-plane orientation of Cr moments depends on the energy cost in either case: (i) to break the interfacial Fe–Cr antiferromagnetic coupling or (ii) having sites with frustrated Cr–Cr antiferromagnetic coupling in the Cr interlayers. A quantitative model of the magnetic frustration due to interfacial disorder in Fe/Cr multilayer systems is described. The step edge density, or terrace size, required to break the interfacial Fe–Cr coupling and destroy the Fe–Fe interlayer exchange coupling is estimated.     

Effect of Cr on the electronic structure of Co3Al intermetallic compound: A first-principles study

The effect of doping with Cr on the electronic structure and magnetism of Co₃Al has been studied by density functional calculations. It has been found that the Cr atom has a strong site preference for the B-site in Co₃Al. With the substitution of Cr for Co, the total densities of states (DOS) change obviously: A DOS peak appears at E_F in the majority spin states and an energy gap is opened in the minority spin states. The effect of Cr in Co₃Al is mainly to push the antibonding peak of the Co (A,C) atoms high on the energy scale and to form the energy gap around E_F, and also to contribute to the large DOS peak at E_F in the majority spin direction. The calculations indicate a ferromagnetic alignment between the Co and Cr spin moments. The calculated total magnetic moment decreases and becomes closer to the Slater–Pauling curve with increasing Cr content. This is mainly due to the decrease of the Co (A,C) spin moments. At the same time, the moments of Co (B) and Cr (B) only change slightly.     

First-principles prediction of half-metallic ferromagnetism in Cd(TM)O2 (TM=Cr, Mn, Fe, Co, Ni) compounds

We report the electronic structure of Cd(TM)O₂ (TM=Cr, Mn, Fe, Co, Ni) in the chalcopyrite structures. From this study we find that Cd(TM)O₂ is a half-metallic ferromagnetic compound. From the energy consideration we find that Cd(TM)O₂ is more stable in chalcopyrite structure rather than in rock salt structure. A careful analysis of the spin density reveals the ferromagnetic coupling between the p-d states and the cation dangling-bond p states, which is believed to be responsible for the stabilization of the ferromagnetic phase. The calculated heat of formation, bulk modulus and cohesive energy are reported.     

Density functional studies on the ferromagnetic properties of (Zn,Cr)Te

We have investigated the electronic and magnetic properties of the room temperature ferromagnetic diluted magnetic semiconductor (DMS) (Zn,Cr)Te with density functional calculations. The electronic and magnetic properties of (Zn,Cr)Te are very similar with those of the typical DMS (Ga,Mn)As. The stronger ionicity of ZnTe plays a key role in the electronic and magnetic properties of (Zn,Cr)Te.     

Structural, electronic and magnetic properties of Cr-doped (ZnTe)12 clusters

We have studied the energetics and magnetism in Cr-doped (ZnTe)₁₂ clusters by first principles density functional calculations. Total energy calculations suggest that it is energetically most favourable for Cr atoms to substitute at Zn sites. Both ferromagnetic and anti-ferromagnetic coupling between the Cr atoms exist depending on the Cr-Cr distance in the clusters. The magnetic exchange coupling between Cr atoms is short-ranged.     

Magnetic structure of the manganites heavily doped by Fe and Cr ions

Powder neutron diffraction and magnetic studies have been performed for NdMn_0.5Fe_0.5O₃ and NdMn_0.5Cr_0.5O₃ manganites. In NdMn_0.5Cr_0.5O₃, magnetic structure has been revealed consisting of ferromagnetic and G-type antiferromagnetic components as result of a 3d-ions magnetic moments ordering. Magnetic moments of Nd-ions are parallel to the ferromagnetic component. In NdMn_0.5Fe_0.5O₃ only the antiferromagnetic G-type structure has been found whereas Nd-sublattice was not ordered. In the both compounds, magnetic moments of 3d-ions are significantly less than one can expect, what is interpreted in terms of intrinsic chemical inhomogeneity. Magnetic phase diagrams have been constructed for the Nd(Mn_1−xM_x)O₃ (M=Fe, Cr) systems, interpreted assuming superexchange interactions Mn³⁺–O–Cr³⁺ to be positive, Mn³⁺–O–Fe³⁺ negative and taking into account a disordered arrangement of Mn and Cr ions in the crystal structure sublattice as well as interplay between Jahn–Teller effect and superexchange interactions.     

Microstructure and dry-sliding wear resistance of PTA clad (Cr, Fe)7C3/γ-Fe ceramal composite coating

A wear resistant (Cr, Fe)₇C₃/γ-Fe ceramal composite coating was fabricated on substrate of a 0.45%C carbon steel by plasma transferred arc (PTA) cladding process using the Fe-Cr-C elemental powder blends. The microstructure, microhardness and dry-sliding wear resistance of the coating were evaluated. Results shown that the plasma transferred arc clad ceramal composite coating has a rapidly solidified microstructure consisting of blocky primary (Cr, Fe)₇C₃ and the inter-blocky (Cr, Fe)₇C₃/γ-Fe eutectics and is metallurgically bonded to the 0.45%C carbon steel substrate. The ceramal composite coating has high hardness and excellent wear resistance under dry sliding wear test condition.     

Ab initio prediction of half-metallic ferromagnetism in Zn(TM)O2 (TM=Cr,Mn, Fe,Co, Ni) compounds

From the results of first principles tight-binding linear muffin-tin orbital (TB-LMTO) calculations, half-metallic ferromagnetism is proposed in Zn(TM)O₂ with a chalcopyrite structure. The calculated electronic and magnetic property shows that consistent with the integer value for the total magnetic moment, half metallicity is obtained for ZnCrO₂, ZnMnO₂, ZnFeO₂, ZnCoO₂ and ZnNiO₂. A careful analysis of the spin density reveals the ferromagnetic coupling between the p–d states and the cation dangling-bond p states, which is believed to be responsible for the stabilization of the ferromagnetic phase. The calculated heat of formation, bulk modulus and cohesive energy are reported.     

X-ray diffraction and ab initio determinations of the structure of Rb4CdCl6

The structure of Rb₄CdCl₆ has been examined both at the experimental and at the ab initio levels. Experimentally, new X-ray diffraction measurements have been performed on a single crystal grown at room temperature from aqueous solution. The compound is confirmed to crystallize with a rhombohedral unit cell (space group ) but with a distorsion from cubic symmetry noticeably smaller than in a previous study [Kristallografiya, 37 (1992) 815]. From the ab initio point of view, three distinct sets of first-principles density functional theory calculations (Perdew-Wang generalized-gradient-approximation (PWGGA), Perdew, Burke and Ernzerhof parametrization and Becke-Lyp exchange-correlation functions) have been carried out. These ab initio results corresponding to the ideal crystal (i.e. infinite, periodic in a definite phase and defect-free) are in correct agreement with our own experimental findings, especially for the distorsion. Nevertheless, due to the relative flatness of the ideal crystal potential energy surface with respect to distorsion around the minimum, it is quite plausible the two presently available X-ray diffraction analyses, made on two different real (imperfect) samples, are both correct even though they come out onto significantly different mean distorsion parameters. The shape, orientation and relative sizes of the thermal vibration ellipsoids are discussed in relation with relevant aspects of the calculated potential energy surface. The PWGGA wavefunction is used to plot valence electronic charge density maps. The comparison of the charge distribution in Rb₄CdCl₆ with that in Rb₂CdCl₄ is discussed in terms of compound structures.     

Effects of Interface Roughness on Interlayer Coupling in Fe/Cr/Fe Structure

Effect of interface roughness on antiferromagnetic coupling between Fe layers in a Fe/Cr/Fe trilayer, with Cr layer having a wedge form has been studied. All the samples have been deposited simultaneously on substrates having different roughness, thus it is being considered that there is no variation in the morphological features like grain size and grain texture of the films. Measurements have been done as a function of Cr spacer layer thickness and the peak value of antiferromagnetic coupling strength is compared among different trilayers, thus any influence of spacer layer thickness fluctuation from sample to sample has also been avoided. The samples are characterized by X-ray reflectivity (XRR) and magneto-optic Kerr effect (MOKE). XRR results show that the roughness of the substrate is not replicated at the successive interfaces. Antiferromagnetic coupling between Fe layers decreases with the increase of roughness of Fe/Cr/Fe interfaces.     

Oscillations of the Critical Temperature in a (Fe/Cr/Fe)/V/Fe Heterostructure

The superconducting and magnetic properties of the (Fe/Cr/Fe)/V/Fe layered system with variable thickness of the chromium layer have been experimentally and theoretically studied. The magnetic properties of the system have been studied by the ferromagnetic resonance method, and the superconducting transition temperature has been measured from the jump in the magnetic susceptibility. A wide variety of magnetic states are observed in the system; in particular, the structure of small domains can arise in the iron layer placed between vanadium and chromium. It has been shown experimentally that the critical temperature T_c of the superconducting transition undergoes nonmonotonic oscillations with a noticeable amplitude in the given system with the change in the thickness of the Cr layer. The proposed model based on the proximity effect theory makes it possible to relate these T_c oscillations to the features of the magnetic structure of the samples.     

Calculated elastic properties of M2AlC (M=Ti, V, Cr, Nb and Ta)

M₂AlC phases, where M is a transition metal, are layered ternary compounds that possess unusual properties. In this paper, we have calculated the elastic properties of M₂AlC, with M=Ti, V, Cr, Nb and Ta, by means of ab initio total energy calculations using the projector augmented-wave method. We have derived the bulk and shear moduli, Young's moduli and Poisson's ratio for ideal polycrystalline M₂AlC aggregates. We have estimated the elastic modulus of Cr₂AlC with 357.7 GPa while the values of all other phases are in the range 309±10 GPa. We suggest that this can be understood based on the calculated bond energies for the M-C bonds. Furthermore, our results indicate a profound elastic anisotropy of M₂AlC even compared to materials with a well-established anisotropic character such as α-alumina. Finally, we have estimated the Debye temperatures of M₂AlC from the average sound velocity.     

Study of oxidation process of Cr/Cu/Cr thin film electrodes

Understanding the oxidation process of Cr/Cu/Cr laminated thin film electrode is important for developing new oxidation-resistant electrodes. By studying the evolution of crystal structure, morphology and electric resistivity of Cr/Cu/Cr thin films and electrodes that were post-annealed at different temperatures, the oxidation mechanism and process of Cr/Cu/Cr electrode were proposed. Copper is first oxidized into Cu₂O at low temperatures (<310 °C), and converts to CuO phase at higher temperatures. Two pathways for oxygen diffusion were identified: diffusion from the protective Cr layer, and diffusion from the sidewall of electrode, of which the latter one leads to total oxidation of copper interlayer at high temperatures (>310 °C). As a result, the passivation of Cu metal at electrode sidewalls is crucial in reducing oxidation of Cr/Cu/Cr electrodes or designing new copper-containing oxidation-resistant electrodes.     

Theoretical study of the magnetic interaction of Cr-doped ZnO with and without vacancies

First-principles density-functional theory (DFT) calculations have been performed to study the magnetic properties of ZnO:Cr with and without vacancies. The results indicate that the doping of Cr in ZnO induces obvious spin polarization around the Fermi level and a total magnetic moment of 3.77μ_B. The ferromagnetism (FM) exchange interaction between Cr atoms is short-ranged and decreases with increasing Cr separation distance. It is suggested that the FM state is not stable with low concentration of Cr. The presence of O vacancies can make the half-metallic FM state of the system more stable, so that higher Curie temperature ferromagnetism may be expected. Nevertheless, Zn vacancies can result in the FM stability decreasing slightly. The calculated formation energy shows that V_Zn+Cr_Zn complex forms spontaneously under O-rich conditions. However, under Zn-rich conditions, the complex of V_O+Cr_Zn forms more easily. Thus, ZnO doped with Cr may exhibit a concentration of vacancies that influence the magnetic properties.     

Xenon-beam-induced atomic transport through Cr/Al and Cr2N/Al interfaces

Cr layers (60–75 nm) on Al substrates and Cr₂N layers (40–120 nm) on Al+3 wt.% Mg substrates were irradiated at 80 K and 300 K with 150–900 keV Xe-ions. The ion-beam-induced interface mixing was analyzed by means of Rutherford Backscattering Spectrometry (RBS). Both systems exhibit fairly small mixing rates, with those of Cr/Al being enhanced at 300 K target temperature, due to radiation-enhanced diffusion. The observed interface broadening is compared with predictions of ballistic and thermal spike mixing models. The low-temperature mixing rates in the system Cr/Al are underestimated by the ballistic model, but are rather well reproduced by local spike models. Mixing in the Cr₂N/Al system at both temperatures, on the other hand, seems to be rather well described by the ballistic model.     

A preparation method and effects of Al–Cr coating on NdFeB sintered magnets

A 50 μm Al–Cr coating on NdFeB sintered magnets was prepared through dipping in solution, shaking dry and heating at 300 °C. The morphology and composition of the Al–Cr coating were investigated with scanning electron microscope, energy dispersive spectrometer and X-ray diffraction. The corrosion resistance of NdFeB sintered magnets with and without the Al–Cr coating was analyzed by normal salt spray, polarization curves and electrochemical impedance spectroscopy. The magnetic properties were measured with a hysteresis loop tracer. The results show that the Al–Cr coating forms an overlapping structure and Al flakes lie nearly parallel to the substrate, which improves the anticorrosion and increases normal salt spray test from 10 to 100 h. The corrosion potential of NdFeB sintered magnets with and without the Al–Cr coating moves positively from −0.67 to −0.48 V, which is in accordance with Nyquist and Bode plots. The Al–Cr coating has little influence on the magnetic properties of the NdFeB sintered magnets.     

Vector magnetization of a Cr monolayer on an Fe(110) film

The non-collinear magnetic moment distribution at the Cr/Fe(110) interface of an Fe(110) thin film covered by a Cr monolayer is revealed by means of periodic Anderson model calculations. It is shown that the Cr surface has two magnetically non-equivalent sites with magnetic moments canted to each other. The Fe atoms in the subsurface monolayer also acquire two magnetically non-equivalent sites with magnetic moments canted to each other. Non-collinearity is shown to be a ground state for the Cr/Fe(110) multilayer.     

Structure of sputter-deposited Pt/Fe and Cr/Fe multilayers

Conversion electron Mössbauer spectroscopy (CEMS) and X-ray diffraction (XRD) have been used to investigate the structure of Pt/Fe and Cr/Fe multilayers deposited by magnetron sputtering. The Cr/Fe samples consisted of four samples prepared under Ar sputtering pressures of 1.3, 3.0, 5.0, and 10.0 mT, all with the same multilayer structure of 3.5 nm Cr/2.5 nm Fe, repeated 35 times onto c-Si wafer substrates. The quality of the interfaces between Cr and Fe is clearly degraded with increasing sputter pressure, as seen by changes in the relative intensities of four magnetic subspectra in the CEMS and the gradual appearance of a single-line resonance similar to Fe in solution in Cr. The low-angle XRD superlattice peaks also disappear with increasing sputter pressure, while the high-angle XRD shows a tendency for loss of the preferred (110) texture. Two films of Pt/Fe were deposited epitaxially onto MgO single crystals with bilayer periods of 1.3 nm and 2.6 nm and total thickness of 300 nm each. A transition from fcc-PtFe with near-perpendicular magnetic anisotropy to a bcc-Fe/fcc-PtFe mixture with in-plane magnetic texture is observed by CEMS for the factor of two increase in bilayer period.