Spintronic properties of the Ti2CoB Heusler compound by density functional theory

The electronic structure and magnetic properties of the Ti₂CoB Heusler compound with a high-ordered CuHg₂Ti structure were investigated using the self-consistent full potential linearized augmented plane wave (FPLAPW) method within the density functional theory (DFT). Spin-polarized calculations show that the Ti₂CoB compound is half-metallic ferromagnetic with a magnetic moment of 2 μ_B at the equilibrium lattice constant, a=5.74 Å. The Ti₂CoB Heusler compound is ferromagnetic below the equilibrium lattice constant and ferrimagnetic above the equilibrium lattice constant. A large peak in majority-spin DOS and an energy gap in minority-spin DOS are observed at the Fermi level, yielding a spin polarization of 100%. A spin polarization higher than 90% is achieved for a wide range of lattice constants between 5.6 and 6.0 Å.     

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.     

Magnetic interactions in europium compounds

The magnetic interactions in EuO, EuS, EuSe and EuTe are usually characterized by exchange constants I₁ and I₂, denoting the interaction between nn and nnn Eu spins, respectively. In this paper, we propose a mechanism for the ferromagnetic interaction I₁. It is an indirect exchange mediated by the spin polarization of the chalcogen p-band electrons via their exchange interactions with the magnetic ?-electrons.     

SrRuO3的电子结构与磁性研究

用自洽的全势能线性丸盒轨道能带方法计算了氧化物体系SrRuO₃(SRO)的电子结构和磁性.对于理想的立方钙钛矿结构的计算得出的电子结构明显改善了已有的计算结果:每个元胞的磁矩为129μ_B,按原子球划分为084μ_B/Ru原子和011μ_B/O原子;Sr原子上的自旋磁矩几乎为零;费米能级处的态密度N(E_F)为435(states/Ryd/f.u.).关于实际的正交结构SRO,计算得出磁矩为108μ关键词： 过渡金属氧化物 电子结构 磁性     

Measurement of the spin-depairing interaction in Sn0.75Eu0.25Mo6S8

Mössbauer effect measurements of the ¹⁵¹ Eu resonance in the Chevrel phase superconductor Sn_0.75Eu_0.25Mo₆S₈ have been used to obtain the temperature dependence of the Eu paramagnetic relaxation rate. This consists of a temperature independent part arising from spin-spin interactions and a part linear in T due to the Korringa process. From the slope we obtain $\text{I}$ = 0.0033/Eu atom-spin, where $\text{I}$ is the exchange coupling between the rare-earth spin and the conduction electron spin, and N(E_F) is the local density of states. This value is roughly one order of magnetude lower than that measured in binary superconductors, and accounts for the very weak dependence of the transition temperature on magnetic impurity concentration.     

Electronic and magnetic properties of NdCrSb3: A first principles study

The electronic and magnetic properties of NdCrSb₃ are calculated by the first principles full-potential linearized augmented plane wave (FP-LAPW) method based on the density functional theory (DFT). Density of states (DOS), magnetic moments and band structures of the system are presented. For the exchange and correlation energy, local spin density approximation (LSDA+U) with the inclusion of Hubbard potential U is used. Our calculation shows that the 3d state electron of Cr and 4f state electrons of Nd contribute to the total DOS and the band structures. The effective magnetic moment is found to be 5.77μ_B, which is comparable to the earlier experimental results of NdCrSb₃.     

First-principles studies on the structural and electronic properties of Li-ion battery cathode material CuF2

The 3d transition metal binary compounds have been extensively investigated for a large multi-electron redox capacity through reversible electrochemical reactions. Here, the structural, electronic and magnetic properties of CuF₂ are studied by the first-principles calculations within both the generalized gradient approximation (GGA) and GGA+U frameworks. Our results show that the antiferromagnetic (AFM) configuration of CuF₂ is more stable than the ferromagnetic (FM) one, which is consistent with experiments. The analysis of the electronic density of states (DOS) shows that CuF₂ is a classic Mott–Hubbard insulator with a large d–d type band gap, which is similar to the case of FeF₃. Moreover, small spin polarizations were found on the sites of fluorin ions, which accords with a fluorin-mediated superexchange mechanism for the Cu–Cu magnetic interaction.     

Neutron diffraction study of magnetic ordering in Tm0.5Eu0.5Se

A single crystal of the magnetic semiconductor Tm_0.5Eu_0.5Se was studied by means of neutron diffraction in the temperature range from 1.8 to 293 K. Long-range magnetic order is detected at temperatures below T_c = (18.5±1) K. The measured ferromagnetic moment component of (2.12±0.05) μ_B per rare-earth ion at saturation in zero external magnetic field indicates approximately antiparallel alignment of Tm moment and Eu spin (mutual angle 134°). The experimentally determined neutron magnetic form factor confirms the divalent state of both Tm and Eu in Tm_0.5Eu_0.5Se.     

Role of inter-site exchange and hybrid interactions in itinerant ferromagnetism

In this work, we study the magnetic properties of itinerant electron systems using the Hubbard-like tight binding Hamiltonian along with inter-site exchange and hybrid interactions. We have used the mean-field approximation to deal with the exchange and hybrid interactions. It is found that hybrid interaction is more effective than exchange interaction for the on-set of ferromagnetic state. We have studied the effect of hybrid interaction on various physical quantities at different temperatures. The effective mass (m*/m) of up spin electrons increases slowly as the temperature decreases but below the critical temperature (T_c), it decreases rapidly. For down spin electrons effective mass increases slowly as the temperature decreases and below T_c, it increases more rapidly. Spectral weight (n/m*) for up spin electrons decreases slowly upto T_c and below T_c, it increases rapidly. For down spin electrons spectral weight decreases slowly upto T_c and below T_c, it decreases rapidly. Our results for both the effective mass and spectral weight are in good agreement with recently observed experimental behaviour in itinerant ferromagnet Ga_1−xMn_xAs [Phys. Rev. Lett. 89 (2002) 097203]. We have also studied variation of the spectral weight and optical absorption with temperature in presence of magnetic field. We found that these two quantities for up spin electrons increase as applied magnetic field increases at all temperatures (∼4T_c). For down spin electrons these two quantities decrease as applied magnetic field increases.     

The electronic structure and magnetic properties of metallic antiferromagnetic Co[(CH3PO3)(H2O)] studied by first-principles calculations

The electronic structure, the metallic and magnetic properties of metal phosphonate Co[(CH₃PO₃)(H₂O)] have been studied by first-principles calculations, which were based on the density-functional theory (DFT) and the full potential linearized augmented plane wave (FPLAPW) method. The total energy, the spin magnetic moments and the density of the states (DOS) were all calculated. The calculations reveal that the compound Co[(CH₃PO₃)(H₂O)] has a stable metallic antiferromagnetic (AFM) ground state and a half-metallic ferromagnetic (FM) metastable state. Based on the spin distribution obtained from calculations, it is found that the spin magnetic moment of the compound is mainly from the Co²⁺, with some small contributions from the oxygen, carbon and phosphorus atoms, and the spin magnetic moment per molecule is 5.000μ_B, which is in good agreement with the experimental results.     

Antiferromagnetism of perovskite EuZrO3 from a first-principles study

Electronic structure and magnetic properties of perovskite EuZrO₃ have been investigated using the ab initio density-functional calculations with local spin density approximation (LSDA) and LSDA+U methods. The results that are obtained reveal that the antiferromagnetic G-type arrangement is more stable than other possible configurations. The ground G-AFM state shows the insulator property with an energy gap of about 0.27 eV at U=0 eV. It is found that the energy gap strongly depends on the correction potential parameter of U due to the strong interaction of the f electrons of Eu in EuZrO₃. The spin magnetic moment of Eu ions is predited to be 6.82μ_B, which is in well agreement with the experimental result of 6.87μ_B.     

The first principle study on the electronic structure and spin ordering of the rare earth palladium sulfide, EuPd3S4

We have performed relativistic first-principles full-potential linearized augmented plane wave (FLAPW) calculation for rare earth palladium sulfide EuPd₃S₄ in the ferromagnetic and antiferromagnetic states. The density of 4f electrons of Eu is taken from a local-spin-density approximation self-interaction correction (LSDA-SIC) atomic calculation. EuPd₃S₄ is found to exhibit antiferromagnetic ordering in its ground state. The charge, orbital, magnetic moment and spin ordering are explained with the electronic structure, the orbital-projected density of states and the total energy study. EuPd₃S₄ is found to be stable in the body-centered Type-I antiferromagnetic state, in agreement with experimental results. Different Eu states are found in antiferromagnetic ordering. The magnetic moments of different states obtained through spin-polarized calculation are also in good agreement with experimental results. The phenomena observed are explained by the orbital hybridization of Eu and Pd ions as compared with the free ions.     

Electronic and magnetic structure studies of double perovskite Sr2CrReO6 by first-principles calculations

First-principles calculations have been performed to study the electronic band structure and ferromagnetic properties of the double perovskite Sr₂CrReO₆. The density of states (DOS), the total energy, and the spin magnetic moment were calculated. The calculations reveal that the Sr₂CrReO₆ has a stable ferromagnetic ground state and the spin magnetic moment per molecule is 1.0 μ_B, in good agreement with the experimental value. By analysis of the band structure, we propose that the ordered double perovskite Sr₂CrReO₆ is a strong candidate for half-metallic ferromagnet.     

Electronic and magnetic properties of SmCrSb3 and GdCrSb3: A first principles study

The density of states (DOS) and the magnetic moments of SmCrSb₃ and GdCrSb₃ have been studied by first principles full-potential linearized augmented plane wave (FP-LAPW) method based on density functional theory (DFT). For the exchange-correlation potential, the local-spin density approximations with correlation energy (LSDA+U) method have been used. Total and partial DOS have been computed using the WIEN2k code. DOS result shows the exchange-splittings of Cr-3d and rare-earth (R) 4f states electrons, which are responsible for the ground state ferromagnetic (FM) behavior of the systems. The FM behavior of these systems is strongly influenced by the average number of Cr-3d and Sm (Gd) 4f-electrons. The effective moment of SmCrSb₃ is found to be 7.07 μ_B while for GdCrSb₃ it is 8.27 μ_B. The Cr atom plays a significant role on the magnetic properties due to the hybridization between Cr-3d and Sb-5p states.     

Specific heat of diluted ferromagnets EuxSr1−xS

The specific heat C of diluted Eu_xSr_1?xS with Eu concentrations x = 0.95, 0.80, 0.70 and 0.60 was measured within the ferromagnetic regime. Both the temperature dependence of the magnetic part C_M and its behavior near the Curie temperature T_c show a variation with concentration which demonstrates clearly a change in magnetic behavior near x = 0.70. Eu_0.60Sr_0.40S exhibits properties which are more similar to spin glasses in spite of the long-range ferromagnetic order observed in the temperature range of measurement. This transient behavior is found to be consistent with previous observations.     

Die Rotation des Elektronenspins beim ebenen Tunnelprozeß mit überlagertem homogenem Magnetfeld

Measurements of the spin polarization of field emitted electrons from various ferromagnetic (Gd, Ni, Fe) and nonferromagnetic metals (W) show a steady increase of the angle? _s between momentum and electron spin with increasing external magnetic field (spin rotation). This effect is refered to the coupling between the magnetic moment of the electron and the strong electric field in the potential barrier at the emitter surface during the tunneling process. A formal application of the equation of spin motion derived by Bargmann, Michel and Telegdi for an electron moving in homogeneous electromagnetic fields delivers a quantitative agreement with the experimental results.     

Magnetic dilution and electronic nature in La0.7Pb0.3Mn1−xZnxO3

We have studied the magnetic dilution and electronic nature of Zn doping on the Mn site in the colossal magnetoresistant material La_0.7Pb_0.3MnO₃ (x≤0.3). Small non-magnetic Zn²⁺ doping tends to separate the system into ferromagnetic clusters to weaken the long-range ferromagnetic order and to reduce the Curie temperature. The spin polarizability of the x=0–0.3 samples is estimated to be 0.97–1.00, indicating that the x=0–0.3 samples are the spin polarized materials in which the conductivity is dominated by single-spin charge carriers. Small doping (x≥0.1) induces the metal–insulator transition and destroys the metallic state with long-range ferromagnetic order.     

Magnetovolume effects in Fe80-xNixCr20 alloys

Temperature and magnetic field dependences of the thermal expansion between 4 and 300 K and in fields up to 6 T were made on Fe_80-xNi_xCr₂₀ for 14⩽x⩽49 at%. This concentration range covered the regions in which the samples were antiferromagnetic, paramagnetic and ferromagnetic as well as spin glass and reentrant spin glass at low temperatures. We develop a method of determining the lattice contribution to the thermal expansion for such systems showing mixed magnetic behavior and analyze the present data accordingly. We find in ferromagnetic samples large magnetic contributions to the thermal expansion even at temperatures much higher than the Curie temperature. The field dependence of the lenght change shows behavior which is characteristic of the magnetic state of the system.     

A tunable spatial spin splitter based on a spin–orbit-coupling modulated magnetic nanostructure

We investigate theoretically the spin-dependent Goos–Hänchen (GH) effect in a magnetic nanostructure modulated by spin–orbit coupling (SOC), which can be experimentally realized by depositing a ferromagnetic (FM) stripe and a Schottky-metal (SM) stripe on the top and bottom of an InAs/Al_xIn_1?xAs heterostructure, respectively. We consider two kinds of different SOCs (Rashba and Dresselhaus types), and calculate the GH shift and its spin polarization for the electrons across the device. Results show that the GH shift still is spin-polarized after including the SOC, and the behavior of the spin-polarized electrons can be manipulated by the Rashba and/or Dresselhaus SOC. These interesting properties provide an alternative scheme for spatially realizing spin injection into a semiconductor, and the magnetic nanostructure can be employed as a controllable spatial spin splitter for a spin-polarized source in spintronics.     

Theoretical studies on the electronic structure and magnetic properties of Cu(2,5-dmpz)Cl2

First-principles calculations have been performed to study the electronic structure, the metallic and magnetic properties of Cu(2,5-dmpz)Cl₂. The calculations are based on the density functional theory (DFT) with the generalized gradient approximation (GGA) and the full-potential-linearized-augmented plane wave (FPLAPW) method. The total energy, magnetic moment, density of states (DOS) and electronic band structure are calculated. The results reveal that the compound has a stable semiconductive antiferromagnetic (AFM) ground state and a semiconductive ferromagnetic (FM) metastable state, which is in good agreement with the experimental results. Based on the spin distribution and the DOS, it is found that the spin magnetic moment is mainly from the Cu²⁺, and with relative small contribution from Cl, N atoms.