Ferromagnetism,half-metallicity and spin-polarised electronic structures characterisation insights in Ca1−xTixO

ABSTRACT

In this study, we have computed the structural, electronic and half-metallic ferromagnetic properties of Ca_1?xTi_xO compounds at concentrations x?=?0.125, 0.25, 0.5 and 0.75 by employing the first-principle approaches of density functional theory. The generalised gradient approximation of Wu and Cohen (GGA-WC) is used to calculate the structural parameters, whereas the electronic structures and magnetic properties are characterised by the accurate Tran–Blaha-modi?ed Becke–Johnson potential (TB-mBJ). The lattice constant, bulk modulus and indirect gap of CaO are in good agreement with other theoretical and experimental results. The Ca_0.25Ti_0.75O at x?=?0.75 has metallic ferromagnetic nature. The Ca_0.875Ti_0.125O, Ca_0.75Ti_0.25O and Ca_0.50Ti_0.50O compounds have total magnetic moments of 2?μ_B per Ti atom with a half-metallic character, a spin polarisation of 100% and a large half-metallic gap of 1.345?eV for x?=?0.125. Therefore, the Ca_1?xTi_xO material with a low concentration of Ti is a true half-metallic ferromagnet and seems to be a promising candidate for semiconductor spintronics.     

Magnetic and transport properties of the magnetic Polaron: application to Eu1-xLaxB6 system

To understand the role of the magnetic polaron in magnetic and transport properties of Eu(1-x)LaxB6, we investigate the low carrier density ferromagnetic Kondo lattice model by using the Monte Carlo methods. We demonstrate that the magnetic-polaronic (MP) state with the insulating nature is realized in the phase-separated region in between the ferromagnetic and antiferromagnetic (AFM) states in the phase diagram. The insulating behaviors of EuB6 just above T(C) and of Eu(1-x)LaxB6 with 0.05相似文献   

Al掺杂6H-SiC的磁性研究与理论计算

d~0铁磁性SiC被认为是自旋电子学领域的关键材料之一,受到广泛关注.本文采用氩气气氛保护的共烧掺杂方法制备具有d~0铁磁性的Al掺杂6H-SiC粉体.氩气气氛能有效抑制SiC在高温下的分解,保护Al的有效掺入.所制备的粉体磁滞回线明显,矫顽力大,饱和磁矩达到0.07 emu/g.随着煅烧温度的升高,粉体从原来的抗磁性逐渐转变为铁磁性,当温度进一步升高至2200℃以上时,粉体重新表现为抗磁性.采用第一性原理计算了其磁性的来源,并分析其净自旋在正空间中的分布情况.计算表明,Al原子与空位的共同作用产生了1.0μB的局域磁矩,且其在c轴方向具有较稳定磁耦合作用.Al掺杂6H-SiC粉体的磁性主要来自于C原子的p轨道电子.     

Ferromagnetism below the stoner limit in La-doped SrB6

Spin-polarized band calculations for LaSr7B48 show a weak ferromagnetic state. This is despite a low density of states (DOS) and a low Stoner factor. The reason for the magnetic state is found to be associated with a gain in potential energy in addition to the exchange energy, as a spin splitting is imposed. A DOS with an impuritylike La band is essential for this effect. It makes a correction to the Stoner factor and provides an explanation of the recently observed weak ferromagnetism in doped hexaborides.     

Ferromagnetism in the Mott insulator Ba2NaOsO6

Results are presented of single crystal structural, thermodynamic, and reflectivity measurements of the double-perovskite Ba2NaOsO6. These characterize the material as a 5d1 ferromagnetic Mott insulator with an ordered moment of approximately 0.2microB per formula unit and TC=6.8(3) K. The magnetic entropy associated with this phase transition is close to Rln2, indicating that the quartet ground state anticipated from consideration of the crystal structure is split, consistent with a scenario in which the ferromagnetism is associated with orbital ordering.     

Onset of Ferromagnetism in Low-Doped Ga1-xMnxAs

We develop a quantitatively predictive theory for impurity-band ferromagnetism in the low-doping regime of Ga1-xMnxAs. We compare it with measurements of a series of samples whose compositions span the transition from paramagnetic insulating to ferromagnetic conducting behavior. The theoretical Curie temperatures depend sensitively on the local fluctuations in the Mn-hole binding energy, which originate from Mn disorder and As antisite defects. The experimentally determined hopping energy is an excellent predictor of the Curie temperature, in agreement with the theory.     

Mini-band states in graded periodic 1D photonic superstructure

The shallow mini-band states have been clearly located in experiment in the graded periodic structure which was fabricated by the holography method. We demonstrated that the band edge folding and splitting into individual shallow levels are due to long-periodic modulation. Numerical simulations show strong slow-light effect and low second-order dispersion of mini bands. By taking into account the non-uniform distribution of the material, the numerical results agree quite well with the experimental results. To our knowledge, this is the first instance in which shallow mini-band states have been experimentally located in a graded periodic film via the holography method.     

Ferromagnetism in γ-iron

F.c.c. γ-Fe(111)-films, prepared by epitaxial growth in UHV on Cu(111), are ferromagnetic. The spontaneous magnetization was determined as 0.58 ± 0.13 μ_B/atom. This is independent of film thickness (up to 80 Å) and applies both for island-films and for layer-grown films. The Curie-temperature for bulk material was estimated to T_c(∞) = 900 ± 300 K. The apparent contradiction to antiferromagnetism in γ-Fe-precipitates is explained by different lattice parameters.     

Ferromagnetism in amorphous MgO

Abstract

We report, for the first time, the atomic structure of amorphous MgO based on ab initio molecular dynamics simulations. We find that its main building blocks are four-fold and five-fold coordinated configurations, similar to those formed in the liquid state. Its average coordination is estimated to be about 4.36. The amorphous form having a perfect stoichiometry has a band gap energy of 2.4 eV. On the other hand, Mg vacancies induce an insulator to metal transition and ferromagnetism in amorphous MgO whilst O vacancies do not cause such a transition, implying that the magnetism in amorphous MgO is related to the non-stoichiometry and Mg vacancies. With the application of pressure, the stoichiometric and non-stoichiometric (Mg vacancies) models undergo a phase transformation into a rocksalt state, suggesting that the electronic structure of the initial configurations has no influence on the resulting high-pressure phase in amorphous MgO.     

Ferromagnetism and microstructure in Fe-implanted ZnO

Fe ions were implanted into ZnO single crystals with multiple energies between 50 and 380 keV up to a total fluence of 12.5×10¹⁷ cm⁻². The crystal quality of Fe⁺ implanted ZnO was investigated by X-ray diffraction 2θ scans and ω-rocking curve measurements. The appearance of Fe related diffraction peaks after C annealing of the implanted sample indicates possibly formation of Fe nanoparticles. Superconducting quantum interference device measurements revealed ferromagnetic behavior below 250 K for both the as-implanted and post-annealed ZnO. Photoluminescence and Raman scattering as well as X-ray rocking curve measurements all indicate introduction of structural defects after Fe implantation. Some of the defects act as nonradiative recombination centers, and suppress the visible and ultraviolet (UV) emission in ZnO. These defects also break the Raman selection rule, and lead to the activation of some silent phonon modes. Annealing of the implanted sample at C causes partial recovery of the defects, however, the X-ray diffraction results of the anneal ZnO show even an improvement of the crystal quality compared with the un-implanted one. This could be attributed to the recovery of the grown-in defects in ZnO.     

Ferromagnetism in Mn-doped GaN nanowires

Using density functional theory we show that the magnetic coupling of Mn atoms in the nanowires, unlike that in the thin film, is ferromagnetic. This ferromagnetic coupling, brought about due to the confinement of electrons in the radial direction and the curvature of the Mn-doped GaN nanowires' surface, is mediated by N as is evidenced from the overlap between Mn 3d and N 2p states. Calculations of the anisotropic energy further show that the magnetic moment orients preferably along the [1010] direction while the wire axis points along the [0001] direction.     

Ferromagnetism in the Hubbard model

Whether spin-independent Coulomb interaction can be the origin of a realistic ferromagnetism in an itinerant electron system has been an open problem for a long time. Here we study a class of Hubbard models on decorated lattices, which have a special property that the corresponding single-electron Schrödinger equation hasN _d-fold degenerate ground states. The degeneracyN _d is proportional to the total number of sites ||. We prove that the ground states of the models exhibit ferromagnetism when the electron filling factor is not more than and sufficiently close to=N _d/(2||), and paramagnetism when the filling factor is sufficiently small. An important feature of the present work is that it provides examples of three dimensional itinerant electron systems which are proved to exhibit ferromagnetism in a finite range of the electron filling factor.     

Ferromagnetism in doped excitonic insulators

The theory of doped excitonic insulators is reinvestigated in light of recent experiments on hexaborides. For the appropriate valley-degenerate X3,X'3 band structure, "intravalley" condensation is energetically favored. Ferromagnetism occurs upon doping due to the quenching of kinetic energy at the otherwise direct first-order excitonic insulator-metal transition. The phase diagram includes states of spatially inhomogeneous density and magnetization at low temperatures.     

Ferromagnetism in defective yttria-stabilized zirconia

Significant research attention has been devoted to identifying and synthesizing new magnetic materials via doping of non-magnetic materials. The material defects offer an approach to stabilize ferromagnetism in non-magnetic materials such as oxygen-deficient HfO₂ and oxygen-deficient ZrO₂. In this study, we demonstrated room-temperature ferromagnetism via nitrogen ion implantation on yttria-stabilized zirconia (YSZ) single crystals. The results of structural and chemical analyses indicate the formation of a distinct surface layer through the implantation of nitrogen ions and potential oxygen vacancies. The lattice constant in this surface layer increased by 0.6% compared to the bulk value. Nitrogen ions were observed in this region, and their concentration was estimated to be 2.32 atoms per unit cell. In contrast to the lack of magnetic hysteresis in a YSZ single crystal, ferromagnetic hysteresis was observed in the ion-implanted YSZ crystals, owing to defects—nitrogen ions and oxygen vacancies in the surface layer.     

Ferromagnetism in Cu-doped silicon carbide

Cu doped silicon carbide is shown to be ferromagnetic based on experiment results and first-principles calculations. The magnetization value of the Cu doped silicon carbide decreased as the Cu concentration increased. When the films were annealed at 800 °C, the ferromagnetic signal was increased. Reduction of the C vacancy concentration will introduce a large total moment in the system. Theoretically, compared with the case of one Cu atom replacing one Si atom, increasing the Cu doping, changing the Cu atom location or including carbon vacancies in the calculations for the system all make the ferromagnetic moment decrease. One Cu atom replacing one Si atom with the addition of one C vacancy makes the energy band gap of the system disappear. Our investigations suggest that the ferromagnetism arises from the hybridization between Cu 3d orbital and C 2p orbital. Ferromagnetic moment is influenced by a symmetry-lowering distortion of the surrounding lattice by the Cu dopant.     

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An ordered Si-C alloy was observed in the products resulting from thermal reduction of molybdenum disilicide heating rods. High-resolution transmission electron microscopy measurements indicate that the Si1-xCx alloy with x approximately 25% is pure, single crystalline, and possesses a superlattice structure. The superlattice periodicity occurs along the diamond [001] direction and corresponds to the quintupling of the primary (002) periodicity. The possible growth mechanism is discussed. The Mo element is likely to play a crucial role in the growth process of the Si1-xCx alloy, since it can both reduce the energy required for breaking up C clusters and contribute to surface modification, which are of great benefit to enhance the carbon concentration and induce an ordered structure.     

Ferromagnetism in laser-deposited GaMnAs layers

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