Defect-induced magnetism in neutron irradiated 6H-SiC single crystals

Defect-induced magnetism is firstly observed in neutron irradiated SiC single crystals. We demonstrated that the intentionally created defects dominated by divacancies (V(Si)V(C)) are responsible for the observed magnetism. First-principles calculations revealed that defect states favor the formation of local moments and the extended tails of defect wave functions make long-range spin couplings possible. Our results confirm the existence of defect-induced magnetism, implying the possibility of tuning the magnetism of wide band-gap semiconductors by defect engineering.     

Surface magnetism of real iron borate monocrystals

A theory of the surface magnetism of iron borate, FeBO₃, allowing for the non-ideality of the crystal structure of the near-surface layer is constructed. Since the magnetizing field of a near-surface layer appears to be inversely proportional to the tenth power of the crystal lattice parameter, the influence of the non-ideality on the surface magnetism should be substantial. The suggested models of reconstruction make it possible to describe experiments if the magnitude of the deformations is in agreement with literature data. The theoretical dependence of the value of the surface anisotropy on the concentration of point defects in a near-surface layer of the crystal is also established.     

The influence of defects on magnetic properties of fcc-Pu

The influence of vacancies and interstitial atoms on magnetism in Pu is considered in the framework of the density functional theory. The crystal structure relaxation arising due to various types of defects is calculated using the molecular dynamics method with a modified embedded atom model. The local density approximation with explicit inclusion of Coulomb and spin-orbit interactions is applied in matrix invariant form to describe correlation effects in Pu with these types of defects. The calculations show that both vacancies and interstitials give rise to local moments in the f-shell of Pu in good agreement with experimental data for aged Pu. Magnetism appears due to the destruction of a delicate balance between spin-orbit and exchange interactions.     

Quantum molecular dynamics study of the Su-Schrieffer-Heeger model

A quantum molecular dynamics technique is presented to compute the static and dynamic properties of a system of fermions coupled to classical degrees of freedom. The method is employed to investigate the properties of the Su-Schrieffer-Heeger model, an electron-phonon model which is often used to describe the electronic properties of conjugated polymers. The Su-Schrieffer-Heeger model is shown to exhibit a metal-insulator transition away from half-filling. In the metallic phase the electron transport is collective and shows the features characteristic of Fröhlich conductivity. Our simulation data for the optical absorption at room-temperature are in good agreement with experiment.     

Feynman’s Proof and Non-Elastic Displacement Fields: Relationship Between Magnetic Field and Defects Field

We consider the relationship between the magnetic field and the non-elastic displacement field including defects, from the viewpoints of non-commutativity of the positions and non-commutativity of the derivatives. The former non-commutativity is related to the magnetic field by Feynman’s proof (1948), and the latter is related to the defect fields by the continuum theory of defects. We introduce the concept of differential geometry to the non-elastic displacement field and derive an extended relation that includes basic equations, such as Gauss’s law for magnetism and the conservation law for dislocation density. The relation derived in this paper also extends the first Bianchi identity in linear approximation to include the effect of magnetism. These findings suggest that Feynman’s approach with a non-elastic displacement field is useful for understanding the relationship between magnetism and non-elastic mechanics.     

Magnetism of hydrogen-irradiated silicon carbide

Spin-polarized density functional theory is used to study two-hydrogen defect complexes in silicon carbide. We find that the magnetism depends on the distances of the two hydrogen atoms. Magnetism appears when the two hydrogen defects are distant from each other, and magnetism cancels out if they are close to each other. The critical distance between the two hydrogen defects is determined.     

Fe1-xPdx合金电子结构和磁性的理论研究

Fe1-xPdx合金的磁性强烈地依赖于其结构以及Pd的相对含量.从第一性原理出发，用线性缀加平面波(LAPW)方法，分别计算了x=000，025，050，075，100的情况下，面心立方(fcc)和体心立方(bcc)结构的Fe1-xPdx合金的电子结构和基态磁性.随x的增大，fcc结构的Fe1-xPdx合金的磁性从铁磁性或者反铁磁性变为亚铁磁性，再从亚铁磁性变为铁磁性和顺磁性；bcc结构的Fe1-xPdx合金从铁磁性减弱到顺磁性，预言了fcc结构的Fe1-xPdx合金可能存在亚铁磁相.并较好地解 关键词： 合金 电子结构 磁性     

C60分子电子激发态结构的理论研究

C₆₀分子有较丰富的分子键轨道,同时C₆₀分子离子是稳定存在的,因此预期C₆₀分子的里德伯轨道也是稳定存在的。本文在独立电子近似的基础上,应用多重散射自洽场方法,从理论上统一自洽地探讨了C₆₀分子的分子键轨道和分子里德伯轨道的能级结构。这些轨道能级结构在独立电子近似的层次上模拟了C₆₀分子的电子结构。所得结果和已有的理论和实验结果进行了比较和分析,说明本文结果是自洽合理的,并和已有的实验值符合良好 关键词：     

Magnetism at single isolated iron atoms implanted in graphite

M?ssbauer spectra obtained after implantation of 57Fe into highly oriented pyrolytic graphite (HOPG) show a combined magnetic and quadrupole interaction with a magnetic hyperfine field Bhf = 32.6 T at 14 K. Though magnetic effects in nominally diamagnetic HOPG have been reported recently, no experiment has previously shown the existence of magnetism at the atomic scale. The results suggest that magnetic ordering occurs by coupling of the Fe magnetic moment to structural and/or electronic magnetic defects induced by the probe atoms' implantation damage.     

Weak form factors for semileptonic octet baryon decays in the chiral quark model

We study the weak vector and axial-vector form factors of first- and second-class currents for the semileptonic octet baryon decays in the spirit of the chiral quark model. Our results for the weak magnetism form factors are consistent with the conserved vector current (CVC) results. The induced pseudotensor form factors, which are highly model dependent, are small. The overall performance of the chiral quark model is quite good and in general agreement with existing experimental data. Received: 9 March 1998 / Published online: 12 August 1998     

Role of defect sites and Ga polarization in the magnetism of Mn-doped GaN

We report a study of the Mn local structure, magnetism, and Ga moments in molecular beam epitaxy grown Mn-doped GaN films. Using x-ray absorption spectroscopy and magnetic circular dichroism, we find two distinct Mn sites and a Ga moment antiparallel to Mn. First-principles calculations reproduce this phenomenology and indicate that Mn preferentially populates Ga sites neighboring N split interstitial defects. These results show that defects may strongly affect the Mn ordering and magnetism, and that the GaN valence band is polarized, providing a long-range ferromagnetic ordering mechanism for Ga1-xMnxN.     

阻挫三角反铁磁YMnO3电子结构和磁性研究

基于广义梯度近似(GGA)的密度泛函理论,从非共轴的磁性结构出发,运用第一性计算得到了自旋阻挫反铁磁YMnO3的电子结构和磁性.考虑在位库仑势作用(U),研究了d电子关联作用对电子结构、能隙、和磁性的作用.计算得到,由于电子强关联和自旋阻挫的作用,Mn3d和O2p的电子态密度分布发生很大变化,费米面附近的基态能隙变大,Mn3d和O2p态电子杂化减弱,Mn离子的磁矩增加到3.92μB.我们的结果比局域化自旋密度近似LSDA计算结果更好地符合于实验测量值.     

Modulated optical reflectance measurements on amorphous silicon layers and detection of residual defects

Modulated optical reflectance measurements on amorphous silicon layers are presented and a simple theoretical model, which is in good agreement with the experiment, is proposed. Further, the correlation between defects remaining after recrystallization of the amorphous layers and the measured modulated optical reflectance is established. This measurement technique turns out to be useful for characterizing amorphous Si layers produced by ion implantation, for controlling the recrystallization of such layers, and for detecting residual defects.     

Room-temperature ferromagnetism in carbon-doped ZnO

We report ferromagnetism in carbon-doped ZnO. Our first-principles calculations based on density functional theory predicted a magnetic moment of 2.02 mu(B) per carbon when carbon substitutes oxygen in ZnO, and an ferromagnetic coupling among magnetic moments of the carbon dopants. The theoretical prediction was confirmed experimentally. C-doped ZnO films deposited by pulsed-laser deposition showed ferromagnetism with Curie temperatures higher than 400 K. The measured magnetic moment based on the content of carbide in the films [(1.5-3.0) mu(B) per carbon] was in agreement with the theoretical prediction. The magnetism is due to the Zn-C system in the ZnO environment.     

Cracks and crazes: on calculating the macroscopic fracture energy of glassy polymers from molecular simulations

We combine molecular dynamics simulations of deformation at the submicron scale with a simple continuum fracture mechanics model for the onset of crack propagation to calculate the macroscopic fracture energy of amorphous glassy polymers. Key ingredients in this multiscale approach are the elastic properties of polymer crazes and the stress at which craze fibrils fail through chain pullout or scission. Our results are in quantitative agreement with dimensionless ratios that describe experimental polymers and their variation with temperature, polymer length, and polymer rigidity.     

An effective quantum defect theory for the diamagnetic spectrum of a barium Rydberg atom

A theoretical calculation is carried out to investigate the spectrum of a barium Rydberg atom in an external magnetic field. Using an effective approach incorporating quantum defect into the centrifugal term in the Hamiltonian, we reexamine the reported spectrum of the barium Rydberg atom in a magnetic field of 2.89 T [J. Phys. B 28 L537 (1995)]. Our calculation employs B-spline basis expansion and complex coordinate rotation techniques. For single photon absorption from the ground 6s2 to 6snp Rydberg states, the spectrum is not influenced by quantum defects of channels ns and nd. The calculation is in agreement with the experimental observations until the energy reaches E = 60 cm-1 . Beyond this energy, closer to the threshold, the calculated and experimental results do not agree with each other. Possible reasons for their discrepancies are discussed. Our study affirms an energy range where the diamagnetic spectrum of the barium atom can be explained thoroughly using a hydrogen model potential.     

高能粒子辐照二氧化硅玻璃E′色心形成机理研究

考虑高能粒子辐照二氧化硅玻璃形成E′色心的情况,建立了E′色心形成的动力学模型,得到了E′色心浓度与辐照剂量的关系式. 结果表明,在高能粒子辐照情况下,E′色心的形成包括两个过程,即色心的创造过程和色心的激活过程. 色心的创造过程主要由二氧化硅网格中疲劳键的断裂形成或网格中氧移位形成,E′色心浓度随剂量的变化呈线性增长.色心的激活过程主要由二氧化硅玻璃中固有点缺陷形成,E′色心浓度随剂量的变化呈饱和趋势.理论结果和实验结果符合很好,说明建立的模型是有效的. 关键词： 二氧化硅玻璃 E′色心 辐照剂量 动力学模型     

Covalent magnetism, exchange interactions and anisotropy of the high temperature layered antiferromagnet MnB?

The investigation of the electronic structure and magnetism for the compound MnB(2) with crystal structure type AlB(2) has been revisited to resolve contradictions between various experimental and theoretical results present in the literature. We find that MnB(2) exhibits an interesting example of a Kübler's covalent magnetism (Williams et al 1981 J. Appl. Phys. 52 2069). The covalent magnetism also appears to be the source of some disagreement between the calculated values of the magnetic moments and those given by neutron diffraction experiments. We show that this shortcoming is due to the atomic sphere approximation applied in earlier calculations. The application of the disordered local moment approach and the calculation of the inter-atomic exchange interactions within the Liechtenstein formalism reveal strong local moment antiferromagnetism with a high Néel temperature predicted from Monte Carlo simulations. A fully relativistic band structure calculation and then the application of the torque method yields a strong in-plane anisotropy of the Mn magnetic moments. The agreement of these results with neutron diffraction studies rules out any possible weak itinerant electron magnetism scenarios as proposed earlier for MnB(2).     

锰基金属有机框架材料{[Mn2(ina)4(H2O)2]·2EtOH}n的电子结构、磁性和吸附性能的理论研究

本文采用密度泛函理论研究了锰基金属有机框架(MOF)材料{[Mn2(ina)4(H2O)2]·2EtOH}n的电子性质, 磁学性质及吸附二氧化碳的性能,结果表明: 该MOF材料是一种反铁磁耦合材料, 其高的CO2结合亲和力主要归因于CO2 (作为Lewis碱的氧孤对电子)到不饱和金属位点(Lewis酸)的较高电荷转移。本文也对实验中报道的对CO2/N2烟气混合物有高选择性CO2吸附能力进行了验证,理论计算值与实验值有着很好的一致性。