Magnetism in the new full-Heusler compound,Zr2CoAl: A first-principles study

The electronic structure and magnetic properties of Zr₂CoAl bulk material were investigated within the Density Functional Theory (DFT) framework. The material, basically a complete spin polarized half-metallic ferromagnet in the ground state, crystallizes in the ordered full-Heusler inverse structure (Hg₂CuTi-type structure). The energy band gap, localized in minority spin channel is 0.48 eV at equilibrium lattice parameter, 6.54 Å. The total magnetic moment calculated, equal to 2 μ_B/f.u., is an integral, in agreement with the Slater-Pauling curve for full-Heusler alloys.     

Preparation and luminescent properties of cubic Eu:Y2O3 nanocrystals and comparison to bulk Eu:Y2O3

Y₂O₃:Eu³⁺ nanocrystals were prepared by combustion synthesis. The particle size estimated by X-ray powder diffraction (XRD) was about 10 nm. A blue-shift of the charge-transfer (CT) band in excitation spectra was observed in Y₂O₃:Eu³⁺ nanocrystals compared with bulk Y₂O₃:Eu³⁺. The electronic structure of Y₂O₃ is calculated by density functional method and exchange and correlation have been treated by the generalized gradient approximation (GGA) within the scheme due to Perdew-Burke-Ernzerhof (PBE). The calculated results show that the energy centroid of 5d orbital in nanocrystal has increasing trend compared with that in the bulk material. The bond length and bond covalency are calculated by chemical bond theory. The bond lengths of Y₂O₃:Eu³⁺ nanocrystal are shorter than those of the bulk counterpart and the bond covalency of Y₂O₃:Eu³⁺ nanocrystal also has an increasing trend. By combining centroid shift and crystal-field splitting, the blue-shift of the CT band is interpreted.     

Synthesis, structure and antiferromagnetic behaviour of brannerite MnV2O6

Brannerite MnV 2 O 6 with plate-like shape is successfully synthesized by hydrothermal method.Its crystal structure and morphology are investigated by x-ray diffraction (XRD),scanning electron microscopy (SEM),transmission electron microscope (TEM),high resolution transmission electron microscopy (HRTEM) and select area electronic diffraction (SAED).The results show that the brannerite MnV 2 O 6 with monoclinic structure has a uniform plate-like shape with a diameter of about 5-8 μm and a thickness of about 500 nm.SAED patterns further confirm the structure of the brannerite MnV 2 O 6 and the single crystalline character of the plate crystal.Magnetic properties are measured by superconducting quantum interference device (SQUID) in a temperature range of 2-300 K under a magnetic field of 1 T.The magnetic measurement results indicate that the material undergoes an antiferromagnetic transition with a N’eel temperature of 17 K.Above 50 K,the inverse susceptibility is fitted well to the Curie-Weiss law with a calculated moment of 5.98 μ B.Finally,the origin of antiferromagnetic behaviour in the brannerite MnV 2 O 6 is explained by means of Anderson model.     

Half-metallic ferrimagnetism in Full-Heusler alloy Mn2CuMg

In the paper Ab initio electronic structure calculations are applied to study the electronic structure and magnetism properties of a new Mn-based Heusler alloy Mn₂CuMg. We take into account both possible L 2₁ structures (CuHg₂Ti and AlCu₂Mn types). The CuHg₂Ti-type structure is found to be energetically more favorable than the AlCu₂Mn-type structure and presents half-metallic ferrimagnetism. However, the case of exchanging X with Y atoms in generic formula loses its half-metallicity due to the symmetric surroundings. Calculations show that their total spin moment is −1μ_B for a wide range of equilibrium lattice constants and the total spin magnetic moment is attributed mainly to the two Mn atoms, while the Cu atom is almost non-magnetic. A small total spin moment origins from the antiparallel configurations of the Mn partial moments. The CuHg₂Ti-type Mn₂CuMg alloy keeps a 100% of spin polarization of conduction electrons at the Fermi level, thus opening the way to engineer new half-metallic alloys with the desired magnetic properties.     

Electronic band structure and Fermi surface of new low-temperature Ni-based superconductors: 3.3 K (Ni2P2)(Sr4Sc2O6) and 2.7 K (Ni2As2)(Sr4Sc2O6) from first principles

Based on first-principle FLAPW-GGA calculations, we have investigated structural and electronic properties of the recently synthesized tetragonal (space group P4/nmm) nickel-based pnictide oxide superconductors: 3.3 K (Ni₂P₂)(Sr₄Sc₂O₆) and 2.7 K (Ni₂As₂)(Sr₄Sc₂O₆). Optimized structural data, electronic bands, total and partial densities of states, and Fermi surface topology have been obtained and discussed in comparison with available experiments and with their Fe-based (Fe₂P₂)(Sr₄Sc₂O₆) and (Fe₂As₂)(Sr₄Sc₂O₆) analogs.     

The spin effect in zinc-blende CdEuS and CdEuSe: GGA and GGA+U studies

We have investigated the structural, electronic and magnetic properties of substitutional europium rare earth impurity in cubic CdS and CdSe by employing the ab-initio method. Calculations were performed by using the full potential linearized augmented plane wave plus local orbitals (FP-L/APW+lo) method within the framework of spin-polarized density functional theory (DFT). The electronic exchange-correlation energy is described by generalized gradient approximation GGA and GGA+U (U is the Hubbard correction). The GGA+U method is applied to the rare-earth 4f states. We have calculated the lattice parameters, bulk modulii, the first pressure derivatives of the bulk modulii and the cohesive energies. The calculated densities of states presented in this study identify the metallic behavior of CdEuS and CdEuSe when we use the GGA scheme, whereas when we use the GGA+U, we see that these compounds are half-metallic.     

Volume dependence of electronic structure and magnetic properties of Fe16N2

Using first-principles calculations based on density functional theory, we investigated systematically the electronic structures and magnetic properties of Fe₁₆N₂ system and their unit cell volume dependence. It has been found that total magnetic moment increases as increasing unit cell volume of Fe₁₆N₂. In addition, it also has been found that the d electron number on Fe I, Fe II and Fe III atoms decreases as increasing unit cell volume and the local magnetic moment on Fe atoms increases with the decrease of d electron number. The present study provides a clear insight into the numerous conflicting experimental results on the magnetic properties of Fe₁₆N₂ system.     

Elasticity, electronic structure, chemical bonding and optical properties of monoclinic ZrO2 from first-principles

Structural parameters as well as elastic, electronic, bonding and optical properties of monoclinic ZrO₂ were investigated using the plane-wave ultrasoft pseudopotential technique based on the first-principles density-functional theory (DFT). The calculated structural properties and independent elastic constants of monoclinic ZrO₂ are in favorable agreement with previous work. We have derived the bulk and shear moduli, Young’s modulus and Poisson coefficients for monoclinic ZrO₂ and estimated the Debye temperature of monoclinic ZrO₂ from acoustic velocity. Electronic and bonding properties are studied from the calculation of band structure, densities of states and charge densities. Furthermore, in order to clarify the mechanism of optical transitions in monoclinic ZrO₂, the dielectric functions are calculated and analyzed by means of the electronic structure, which shows significant optical anisotropy in the components of polarization directions (1 0 0), (0 1 0) and (0 0 1).     

梯形化合物NaV2O4F电子结构的第一性原理研究

采用基于密度泛函理论(DFT)的第一性原理赝势平面波方法, 通过自旋极化的广义梯度近似(GGA)电子结构计算对梯形化合物NaV₂O₄F进行了研究. 考虑了四种假想的自旋有序态,计算结果表明该化合物的磁基态具有二维反铁磁(AFM)结构, 即沿梯阶和梯腿方向都表现为AFM作用. 能带结构显示NaV₂O₄F为绝缘体材料, 带隙约为1.0eV. 方锥体中的晶体场劈裂使得VO₄F方锥体中的 V^{4+ 关键词： 2O₄F')" href="#">NaV₂O₄F 梯形化合物 第一性原理计算 电子结构}     

Structural, elastic, electronic and optical properties of a new layered-ternary Ta4SiC3 compound

We propose a new layered-ternary Ta₄SiC₃ with two different stacking sequences (α- and β-phases) of the metal atoms along c axis and study their structural stability. The mechanical, electronic and optical properties are then calculated and compared with those of other compounds M₄AX₃ (M=V, Nb, Ta; A=Al, Si and X=C). The predicted compound in the α-phase is found to possess higher bulk modulus than these compounds. The independent elastic constants of the two phases are also evaluated and the results discussed. The electronic band structures for α- and β-Ta₄SiC₃ show metallic conductivity. Ta 5d electrons are mainly contributing to the total density of states (DOS). We see that the hybridization peak of Ta 5d and C 2p lies lower in energy and the Ta 5d-C 2p bond is stronger than Ta 5d-Si 3p bond. Further an analysis of the different optical properties shows the compound to possess improved behavior compared to similar types of compounds.     

Growth and properties of air-processed GdBa2Cu3O7−δ superconductors with fined Gd2BaCuO5 and Gd2Ba4CuFeOy additions

We have succeeded in synthesizing a powder form of Gd₂Ba₄CuFeO_y (Gd2411) in air. GdBa₂Cu₃O_7−δ (Gd123)/Gd₂BaCuO₅ (Gd211) precursor powders added with different amounts of Gd₂Ba₄CuFeO_y (x = 0, 0.002, 0.004, 0.02) in molar ratio to Gd123 have been fabricated successfully into the form of large, single grains by the top seeded melt growth (TSMG) process. The relation between the additions amounts of Gd2411/Gd211 and critical current density (J_C) was analyzed. We found Gd2411 particles stably exist in the Gd123 matrix without degradation of superconducting properties owing to the existence of the Fe magnetic ion. The trapped field was observed to increase significantly compared with the bulk without Gd2411 additions.     

Electrical current influence on resistance and localization length of a Co-Al2O3 granular thin film

Electrical, magnetic and magnetotransport properties were measured in a Co-Al₂O₃ granular film. Electrical resistance was obtained in the low-field regime (e ΔV?k_BT) under variation of injected current and bias and as a function of temperature and bias. Electrical properties were best described with the model of variable range hopping, where the electrical resistance decreases and the electronic localization length increases with increase of the applied bias and/or current. We associate this behavior to the activation of new electronic paths between more distant grains, reducing the total resistance whilst additional parallel paths are formed. This behavior is similar to results obtained with Fe-Al₂O₃ granular thin films, which however have a higher range of resistance variation.     

Electronic structure and magnetism in full-Heusler compound Mn2ZnGe

The first-principle calculations within density functional theory are used to investigate the electronic structure and magnetism of the Mn₂ZnGe Heusler alloy with CuHg₂Ti-type structure. The half-metallic ferrimagnets (HMFs) in Mn₂ZnGe are predicted. The energy gap lies in the minority-spin band for the Mn₂ZnGe alloy. The calculated total spin magnetic moment is −2μ_B per unit cell for Mn₂ZnGe alloy, the magnetic moments of Zn and Mn(B) are antiparallel to that of Mn(A), and we also found that the half-metallic properties of Mn₂ZnGe are insensitive to the dependence of lattice within the wide range of 5.69 and 5.80 Å where exhibiting perfect 100% spin polarization at the Fermi energy.     

Magnetic and magneto-transport properties of double perovskite Ba2−xSrxFeMoO6 system

The structural magnetic and magneto-transport properties of double perovskite system Ba_2−xSr_xFeMoO₆ (0?x?1.0) prepared in bulk polycrystalline form are reported in this paper. X-ray diffraction analysis showed that samples are single phase and the lattice constants decreases with increase in the Sr content. The degree of Fe-Mo ordering has been found decreasing in the series with an increase in the Sr content. Parent compound Ba₂FeMoO₆ exhibits saturation magnetic moment value of 3.54 μ_B/f.u. at 85 K in a magnetic field of 6000 Oe. Temperature dependence of resistivity shows metallic behavior for all the samples. The magneto-resistance (MR) of the compound with x=0.4 is higher than that of the other samples. At room temperature this system shows a saturation magnetization value of 1.73 μ_B/f.u. and MR value of 7.08% (1 T). The observed variations in the structural and magnetic properties are attributed to the change of chemical pressure due to the substitution of Sr in place of Ba. The effect of antisite disorder (ASD) defects on magneto-transport properties is studied in more detail.     

Investigation on densification of Al2O3/B4C ceramic by ab initio calculation and experiment

Compared to experiment, the adsorption energies, bonding properties, and electronic structure of two different Al₂O₃/B₄C bridge sites with seven different Al₂O₃ surfaces are investigated by ab initio periodic density functional theory. The Al₂O₃/B₄C ceramic sintered in Ar is synthesized and measured by XRD and TEM. The calculated results reveal that the densification of O_bridge site of Al₂O₃/B₄C surface is better than that of Al_bridge. The Al₂O₃ (1 1 3)/B₄C with O_bridge is the most favorable and stable. The electronic structure shows that the electron hybridization exists between Al, O atoms and C, B atoms. The results indicate that the calculated results are in good agreement with the experiment.     

Ab initio calculations of band structure and thermophysical properties for SnS2 and SnSe2

The electronic band structure and elastic constants of SnS₂ and SnSe₂ have been calculated by using density-functional theory (DFT). The calculated band structures show that SnS₂ and SnSe₂ are both indirect band gap semiconductors. The upper valence bands originate mainly from S_p and Sn_d electrons, while the lowest conduction bands are mainly from (S, Se) _p and Sn_s states. The calculated elastic constants indicate that the bonding strength along the [100] and [010] direction is stronger than that along the [001] direction and the shear elastic properties of the (010) plane are anisotropic for SnS₂ and SnSe₂. Both compounds exhibit brittle behavior due to their low B/G ratio. Relationships among volumes, the heat capacity, thermal expansion coefficients, entropy, vibrational energy, internal energy, Gibbs energy and temperature at various pressures are also calculated by using the Debye mode in this work.     

Structural, elastic and electronic properties of a new ternary-layered Ti2SiN

The structural, elastic and electronic properties of Ti₂SiN were studied by first-principle calculations. The calculated bond lengths of Ti-Si and Ti-C are 2.65 and 2.09 Å, respectively. The results show Ti₂SiN is mechanically stable, and its bulk modulus B, shear modulus G, Young's modulus E, Poisson's ratio μ and anisotropy factor A are determined to be 182 GPa, 118 GPa, 291 GPa, 0.233 and 1.57, respectively. The calculated electronic structure indicates that Ti₂SiN is anisotropic and conductive.     

C72,La2@C72几何结构和电子性质的计算研究

采用密度泛涵理论(density functional theory, DFT)中的广义梯度近似(generally gradient approximation, GGA)对富勒烯C₇₂和内掺金属La富勒烯La₂@C₇₂三种同分异构体的几何结构和电子结构进行研究.发现在C₇₂的三种同分异构体中，满足独立五边形规则(isolated-pentagon-rule，IPR)的C₇₂(D_{6d< 关键词： 72}')" href="#">C₇₂ 2@C₇₂')" href="#">La₂@C₇₂ 密度泛涵理论 几何结构 电子结构     

Research on preparing compact bulk nanocomposite Nd2Fe14B/α-Fe magnetic materials by hot extrusion

In this paper, compact bulk nanocomposite Nd₂Fe₁₄B/α-Fe magnetic materials were prepared by hot extrusion of amorphous and nanocrystalline powders, which were prepared by high-energy ball-milling (HEBM) of the Nd₂Fe₁₄ B-type hard magnetic phase with 20 vol% of α-Fe as soft magnetic phase. The extrusion temperature has important influence on magnetic properties and microstructure of magnetic materials. The results show that the grain size of Nd₂Fe₁₄B and α-Fe phase increases steadily with increasing extrusion temperature. Furthermore, optimal extrusion temperature of 1223 K occurs, at which the highest magnetic properties and relative density can be obtained.