First-principles study on magnetism of different dimensional Ru systems

The magnetism, the magnetocrystalline anisotropy and the optical properties of the monolayer and atomic chain of 4d transition-metal Ru are investigated by using the full-potential linearized-augmented-plane-wave method in a generalized gradient approximation. The magnetic moments are 1.039~μ __B/atom and 1.130~μ_B/atom for the monolayer and atomic chain, respectively. Both systems have large magnetocrystalline anisotropy energy (MAE). The magnetic easy axis is normal to the monolayer and perpendicular to the chain axis in the atomic chain. The optical properties of the two low-dimensional Ru systems are investigated by calculating the complex optical conductivity tensor. Both systems exhibit anisotropy in photoconductivity, especially for the atomic chain. The physical origins of MAE and photoconductivity are studied based on electronic structures. It is found that the changes in crystal field caused by different symmetry-breaking mechanisms in the two low-dimensional Ru systems result in MAE through spin--orbit coupling, while the anisotropy in photoconductivity mainly comes from the crystallographic anisotropy.     

First-principles study on the magnetism in ZnS-based diluted magnetic semiconductors

The electronic and magnetic properties of wurtzite ZnS semiconductor doped with transition metal (Cr, Mn, Fe, Co, and Ni) atoms are studied by using the first-principle’s method in this paper. The ZnS bulk materials doped with Cr, Fe, and Ni are determined to be half-metallic, while those doped with Mn and Co impurities are found to be semiconducting. These doped transition metal ions have long range interactions mediated through the induced magnetic moments in anions and cations of host semiconductors. These doped ZnS-based diluted magnetic semiconductors seem to be good candidates for the future spintronic applications.     

First-principles study of the structural properties and magnetism of NpNiSn

First-principles calculations based on density functional theory have been performed on the intermetallic compound NpNiSn. The electronic density of states, bonding properties and equilibrium volume have been studied using relativistic full-potential APW+lo calculations. The magnetocrystalline anisotropy energy has been estimated from total-energy calculations and the a-axis is predicted to be the easy axis of magnetization. The LSDA+U method has been employed to mimic the orbital polarization and to obtain the total magnetic moments.     

Sb系half-Heusler合金磁性及电子结构的第一性原理研究

采用基于密度泛函理论的第一性原理方法,计算了Sb系half-Heusler合金XYSb(X=Ni,Pd,Pt;Y=Mn,Cr)的晶体结构、磁性及电子结构.计算结果表明,在平衡晶格常数下,合金NiMnSb为半金属,其他为金属.合金的总磁矩主要由Y元素自旋磁距贡献,随着元素X原子序数减小,费米能级移向自旋向下能带导带底;压缩使费米能级上移,远离Sb原子p能带,PtMnSb,PdMnSb与NiCrSb在压应力下可实现金属—磁性半金属转变. 关键词： 第一性原理 磁性 电子结构 金属—磁性半金属转变     

First-principles study on magnetism and electronic structure of V-doped rutile TiO2

We have investigated the magnetism and the electronic structure of V-doped rutile TiO₂ using the first-principles full potential linearized augmented plane-wave (FP-LAPW) method. Total energy calculations reveal that V-doped rutile TiO₂ has a stable ferromagnetic ground state. Meanwhile, the electronic structure analysis indicates that V-doped rutile TiO₂ is a half-metal within the local density approximation (LDA) while a semiconductor within the LDA + U (Hubbard coefficient). The calculated magnetic moment in V-doped rutile TiO₂ mainly arises from the V atom with a little contribution from the nearest-neighboring O atoms due to the hybridization between the V 3d states and the nearest-neighboring O 2p states.     

First-principles study of Li-intercalated carbon nanotube ropes

We studied Li-intercalated carbon nanotube ropes by first-principles methods. Results show charge transfer between Li and C and small structural deformation due to intercalation. Both the interior of the nanotube and the interstitial space are susceptible for intercalation. The Li intercalation potential of a single-walled nanotube rope is comparable to that of graphite and almost independent of the Li density up to around LiC2, as observed in recent experiments. This density is significantly higher than that of Li-intercalated graphite, making the nanorope a promising candidate for the anode material in battery applications.     

Fe原子薄片的磁性:第一性原理计算

使用基于密度泛函理论的第一原理方法,对Fe单层原子薄片在二维正方、二维六角晶格下的电子结构和磁学性质进行了系统研究.结果表明,二维正方、二维六角以及bcc晶格在平衡晶格常数下都具有磁性,其单位原子磁矩分别为2.65,2.54和2.20μ_В.对二维晶格在被压缩和被拉伸时的磁性计算表明,随着晶格的被拉伸,当最近邻原子间距大于4.40时,铁原子间的键合被拉断,体系单位原子的磁矩趋于孤立Fe原子的磁矩4μ_В;随着原子键长的减小,各体系的磁矩 关键词： Fe 原子薄片 磁性 从头计算     

First-principles calculation of magnetism of icosahedral Fe clusters

Icosahedral iron clusters are synthesized and characterized in our group by using experimental methods.But the measurements of magnetic properties still face difficulties:the sizes of the clusters and the amount of product.Therefore theoretical methods are employed to study these issues.In this paper,icosahedral iron clusters containing 13,55,147,309 atoms are calculated by ab initio techniques.After the structural relaxation,the magnetism of the clusters is found to be similar to that of face centred cubic(FCC) iron with stronger ferromagnetism on the surface.But the central atom of each cluster is exceptional,which has a smaller magnetic moment.We also study the electronic structural properties in the clusters for a better explanation of the magnetism.It is suggested that in small clusters,the magnetic properties still depend on the local structural arrangement.     

First-principles study of the electronic structure and magnetism of SrFe0.5Ru0.5O2

We study the electronic structures and magnetism of SrFe_0.5Ru_0.5O₂ by first-principles calculations in the framework of density functional theory (DFT) with generalized gradient approximation plus on site repulsion (GGA+U). The DFT calculations were carried out with ten kinds of Fe-site doping form. Calculations show that the d-orbital electronic configurations of Fe²⁺ and Ru²⁺ ions are (d_z²)²(d_yzd_xz)²(d_xy)²(d_x²_−y²)¹ and (d_z²)²(d_yzd_xz)³(d_xy)¹(d_x²_−y²) , respectively, which are independent of the doping form. The degenerated (d_xzd_yz) orbitals of Ru²⁺ ions are occupied by three electrons, so it gives rise to the Jahn–Teller distortion. The calculated magnetic moments of Fe²⁺ and Ru²⁺ ions are 3.7 μ_B and 1.6 μ_B, respectively. The exchange parameters including nearest neighbor (NN) ions and next nearest neighbor (NNN) ions are calculated by using Heisenberg model and the magnetic frustration in the ordered structure is explained by the competition of the exchange parameters. We also study the external pressure effect on the compound. A pressure-induced orthorhombic to tetragonal structure transition accompanied by an insulator to half-metal transition and an antiferromagnetic (or spin glass) to ferromagnetic state transition is observed.     

Irradiation-induced magnetism in carbon nanostructures

Nitrogen (15N) and carbon (12C) ion implantations with implant energy of 100 keV for different doses were performed on nanosized diamond (ND) particles. Magnetic measurements on the doped ND show ferromagnetic hysteresis behavior at room temperature. The saturation magnetization (M(s)) in the case of 15N implanted samples was found to be higher compared to the 12C implanted samples for dose sizes greater than 10(14) cm(-2). The role of structural modification or defects along with the carbon-nitrogen (C-N) bonding states for the observed enhanced ferromagnetic ordering in 15N doped samples is explained on the basis of x-ray photoelectron spectroscopy measurements.     

La掺杂和空位对ZnS磁性和光学性能影响的第一性原理研究

利用密度泛函理论框架下的平面波超软赝势法,通过第一性原理对La掺杂与Zn空位(V_(Zn))及La掺杂与S空位(V_S)共存的ZnS体系的电子结构、磁性机理、形成能及吸收光谱进行了研究.结果表明, La掺杂与空位(V_(Zn)或V_S)的空间位置最近时,掺杂体系的形成能最低,体系最稳定.另外,La掺杂与Zn空位共存时,体系具有磁性,且体系的净磁矩与La原子与Zn空位的相对位置有关;La掺杂与S空位共存时,掺杂体系无磁性,但此时体系的禁带宽度最窄且吸收光谱红移最显著.     

碳纳米锥电子场发射的第一性原理研究

运用第一性原理研究了不同锥角和结构的碳纳米锥 （CNC） 电子场发射性能.结果表明：随外电场 （E_add） 增强,CNC电子结构变化显著,费米能级 （E_f） 处态密度 （DOS） 明显增大;赝能隙减小;体系电荷移向尖端.DOS,HOMO/LUMO及Mulliken电荷分析表明：CNC的电子场发射性能除依赖于尖端结构外,很大程度上还取决于锥角大小,特别顶层6个原子的CNC₃和CNC₄场发射性能 关键词： 碳纳米锥 电子场发射 第一性原理     

First-principles investigation of the electronic structure and magnetism of eskolaite

The electronic structure and magnetism of eskolaite are studied by using first-principles calculations where the on-site Coulomb interaction and the exchange interaction are taken into account and the LSDA+U method is used. The calculated energies of magnetic configurations are very well fitted by the Heisenberg Hamiltonian with interactions in five neighbour shells; interaction with two nearest neighbours is found to be dominant. The Néel temperature is calculated in the spin-3/2 pair-cluster approximation. It is found that the measurements are in good agreement with the calculations of lattice parameters, density of states, band gap, local magnetic moment, and the Néel temperature for the values of U and J that are close to those obtained within the constrained occupation method. The band gap is of the Mott--Hubbard type.     

First-principles study of elastic properties of high hydrogenated single-walled carbon nanotube

Using the first-principles calculations based on the density functional theory (DFT), we have investigated the mechanical properties of three typical patterns of the highly hydrogenated SWCNTs. For the stable parallel polyacetylene-like chains pattern (pattern III), Young's modulus of the type A configuration, which is one of the stable configurations of pattern III, has larger Young's modulus than that of the others with the same coverage on the same pristine tube, i.e. the vertical chain pattern (pattern I) and the dimer pattern (pattern II) ones. On the other hand, Young's modulus of type B configuration also belonged to pattern III changes slightly. We also verified that Young's modulus decreases enormously as the coverage increases above 50% and reduces to about one-third of that of the pristine carbon nanotubes at 100% coverage.