Influence of aluminum impurity on the electronic structure and optical properties of the TbNi5 intermetallic compound

The electronic structure of the TbNi_{5 ? x} Al _x intermetallic compounds (x = 0, 1, 2) is calculated in the local electron density approximation with the correction to strong electron correlations in 4f shell of terbium ions. Spectral properties of these compounds are measured by ellipsometry in a wavelength range of 0.22–16 μm. Frequency dependences of optical conductivity in the region of interband optical absorption are interpreted based on the results of calculations of electron densities of states. The relaxation and plasma frequencies of conduction electrons are determined.     

Cluster calculations of the electronic structure of Fe4C

The electronic structure and magnetic properties of Fe₄C are investigated with the first-principles discrete variational method (DV) in spin-polarized case. It is used for the local spin density approximation of the density functional theory. Clusters of 21 and 27 atoms were adopted to represent the two non-equivalent iron sites in this compound. The calculated magnetic moments for the corner and face centered iron sites are 2.63\mu_B and 1.77\mu_B, respectively, which are in very good agreement with the experimental results. A collapse of the magnetic moment for both inequivalent iron sites was verified above 12% of contraction of the lattice spacing. The C atom acts as an acceptor for electrons in this host. This revised version was published online in August 2006 with corrections to the Cover Date.     

Mn,Fe,Co掺杂GaAs电子结构与光学性质的第一性原理研究

采用基于密度泛函理论的平面波超软赝势方法对本征GaAs以及3d过渡金属Mn、Fe、Co单掺杂GaAs晶体的电子结构及其光学性质进行理论计算以及对比研究.计算结果表明:能带结构中三种掺杂体系均引入新的能级,能带条数增多,导带底与价带底顶向深能级移动,带隙减小;费米能级附近出现了杂质能级,导致掺杂体系光子能量位于0时介电函数虚部便有所响应,掺杂体系相较于本征体系的静介电常数有所提升;Mn、Fe、Co三种掺杂体系相较于本征体系在红外以及远红外区域吸收系数得到了明显的提升,其中Fe掺杂GaAs的光催化特性最好.     

Co和Mn共掺杂ZnO电子结构和光学性质的第一性原理研究

采用基于密度泛函理论的总体能量平面波超软赝势方法,结合广义梯度近似,对未掺杂ZnO与Co和Mn共掺杂ZnO的32原子超原胞体系进行了几何结构优化,计算了纤锌矿结构ZnO与Co和Mn共掺杂ZnO的能带结构、电子态密度和光学性质,并进行了详细的分析.计算结果表明,相对于未掺杂ZnO,Co和Mn共掺杂ZnO的禁带宽度有所减小,对紫外-可见光的吸收能力明显增强. 关键词： ZnO 第一性原理 电子结构 光学性质     

Layer-resolved optical conductivity of Co | Pt multilayers

The complex optical conductivity tensor is calculated for the Co | Pt multilayer systems by applying a contour integration technique within the framework of the spin-polarized relativistic screened Korringa–Kohn–Rostoker method. It is shown that the optical conductivity of the Co | Pt multilayer systems is dominated by contributions arising from the Pt cap and/or substrate layers.     

Cluster structure and superlattices in Co and Fe films

The process of dendritic crystallization of Co and Fe films is investigated. Electron-diffraction methods show that fractal growth of dendrites in Co and Fe films proceeds by multiple twinning of the elements of a nanostructure consisting of different clusters with close-packing. The formation of superstructures is explained by a shell model of a cluster structure forming nanocrystallites. Pis’ma Zh. éksp. Teor. Fiz. 65, No. 12, 872–875 (25 June 1997)     

Strain-regulated electronic structure for hydrogen evolution reaction in Fe3S4 monolayer

Electrochemical water splitting to generate hydrogen could be an important part of future renewable energy, but faces challenge due to the scarcity of effective earth-abundant electrocatalysts and insufficient understanding of catalytic mechanism. Herein, we predicated strain-induced changes in electronic structure and catalytic performance of low-cost two-dimensional Fe₃S₄ material. The calculations disclose that the half-metallic feature evolves into metallicity under applied external strain, which makes Gibbs adsorption free energy of hydrogen close to zero. Different from traditional doping and defecting strategies, this work demonstrates that excellent catalytic activity for water splitting can be achieved by inducing a small lattice deformation in Fe₃S₄ monolayer. Our findings provide new inspirations for the steering of electronic structure and designing of new-type catalysts.     

Fine structure in the optical conductivity of aluminium

Accurate measurements of the optical conductivity of aluminium reveals fine structure in the range 2–2.5 eV. We show that this can be accounted for by a 4-band model.     

第一性原理研究BiNbO4晶体的电子结构和光学性质

此文用密度泛函理论的平面波赝势方法研究BiNbO4的电子结构和光学性质．获得了BiNbO4是一种禁带宽度为2.74 eV的直接带隙半导体, 价带顶主要是由O-2p态与Bi-6s态杂化而成,而导带底主要是由Nb-4d态构成等有益结果; 还分析得出介电函数、复折射率、能量损失等光学性质与电子态密度、能带结构存在内在的联系．     

Role of electronic structure in magnetic tunneling

To assess the effect of electronic structure of magnetic electrodes on the magnetoresistance of tunnel junctions (JMR) we made ab initio calculations of the electronic structure of BCC(1 0 0) Fe, and FCC(1 0 0) Co and Ni electrodes. We treat hopping to and propagation in the barrier as adjustable parameters and discuss features of the JMR attributable to the electronic structure of the electrodes.     

The electronic structure,electronic charge density and optical properties of the diamond-like semiconductor Ag2ZnSiS4

The electronic structure, electronic charge density and optical properties of the diamond-like semiconductor Ag₂ZnSiS₄ compound with the monoclinic structure have been investigated using a full-relativistic version of the full-potential augmented plane-wave method based on the density functional theory, within local density approximation (LDA), generalized gradient approximation (GGA), Engel–Vosko GGA (EVGGA) and modified Becke Johnson (mBJ) potential. Band structures divulge that this compound is a direct energy band gap semiconductor. The obtained energy band gap value using mBJ is larger than those obtained within LDA, GGA and EVGGA. There is a strong hybridization between Si-s and S-s/p, Si-p and Zn-s, Ag-s/p and Zn-s, and Ag-s and Ag-p states. The analysis of the site and momentum-projected densities shows that the bonding possesses covalent nature. The dielectric optical properties were also calculated and discussed in detail.     

Single crystal growth,electronic structure and optical properties of Cs2HgBr4

We report on successful synthesis of high-quality single crystal of cesium mercury tetrabromide, Cs₂HgBr₄, by using the vertical Bridgman–Stockbarger method as well as on studies of its electronic structure. For the Cs₂HgBr₄ crystal, we have recorded X-ray photoelectron spectra for both pristine and Ar⁺ ion-bombarded surfaces. Our data indicate that the Cs₂HgBr₄ single crystal surface is rather sensitive with respect to Ar⁺ ion-bombardment. In particular, such a treatment of the Cs₂HgBr₄ single crystal surface alters its elemental stoichiometry. To explore peculiarities of the energy distribution of total and partial densities of states within the valence band and the conduction band of Cs₂HgBr₄, we have made band-structure calculations based on density functional theory (DFT) employing the augmented plane wave+local orbitals (APW+lo) method as incorporated in the WIEN2k package. The APW+lo calculations allow for concluding that the Br 4p states make the major contributions in the upper portion of the valence band, while its lower portion is dominated by contributors of the Hg 5d and Cs 5p states. Further, the main contributors to the bottom of the conduction band of Cs₂HgBr₄ are the unoccupied Br p and Hg s states. In addition, main optical characteristics of Cs₂HgBr₄ such as dispersion of the absorption coefficient, real and imaginary parts of dielectric function, electron energy-loss spectrum, refractive index, extinction coefficient and optical reflectivity have been explored from the first-principles band-structure calculations.     

Fe和Co对Ni2MnGa合金(110)马氏体孪晶界面电子结构的影响

利用密度泛函理论研究了Fe,Co两种合金元素对Ni2MnGa合金(110)马氏体孪晶界面电子结构的影响.分别从界面能、偏聚能、磁矩、键序和电子态密度等角度对合金元素在界面处的掺杂效应进行了分析和比较.计算结果表明,在对界面的钉扎作用上,Co的界面掺杂效应较Fe的掺杂效应强;对于界面磁性的影响,Fe掺杂对界面磁结构的作用比Co掺杂显著.     

Covalency in the electronic structure of Fe3O4: An ultraviolet inverse photoemission investigation

The unoccupied electronic structure of an opend-shell transition metal oxide, namely Fe₃O₄, has been addressed by measuring ultraviolet angle-integrated inverse photoemission (IP) spectra acquired in the isochromat mode (hv=10.2-24 eV). Exploitation of photon energy dependence of symmetry-projected IP cross-sections and comparison with the O 1s X-ray absorption spectrum allow us to recognize a strong covalent admixture of Fe [3d; 4 (sp)]-and O (2p)-derived states in this compound.     

Surface magnetism and electronic structure of ultrathin fcc Fe films

Spin- and angle-resolved photoemission show that a very similar development of the electronic structure occurs in fcc Fe films grown on Co(100) and on Cu(100). On both substrates the electronic structure displays distinct changes as a function of the thickness which correlate with the magnetic properties of the film. The measurement of the photoelectron spin polarization demonstrates that the surface region of Fe films on Co(100) as well as on Cu(100) is magnetically alive at all thicknesses.     

ZnO电子结构和p型传导特性的第一性原理研究

基于密度泛函理论(DFT)框架下的第一性原理平面波超软赝势方法(USPP)，对不同掺杂情况的ZnO晶体几何结构分别进行了优化计算，从理论上给出了ZnO的晶胞参数，得到了ZnO的总体态密度(TDOS)和氮原子2p态的分波态密度(PDOS).计算结果表明：原胞体积随着掺杂比例的提高而逐渐减小；将氮铝按照2∶1的原子比例共掺可以使氮的掺杂浓度比只掺杂氮时明显提高，且随着铝在锌靶中掺入比例的增加，载流子迁移率提高，浓度增大，使得p型ZnO电导率提高，传导特性增强. 关键词： 共掺 p型传导 态密度 第一性原理     

First-principle studies on the electronic structure of Fe3O4(110) surface

The first-principle was employed to study the six possible models for the Fe₃O₄(110) surface, namely the AB-terminated surface (AB model), the AB-terminated with Fe_A vacancy (AB-Fe_A vac model), the AB-terminated with Fe_B vacancy (AB-Fe_B vac model), the B-terminated surface (B model), the B-terminated surface with Fe_B vacancy (B-Fe_B vac model) and the B-terminated surface with O vacancy (B-O vac model). The stability, the electronic structure and the magnetic properties of the six surface models were also calculated. The results predict that the B-O vac model is more stable than other types of surface models. The half-metallic property remain in the AB and B models, while the other four surface models exhibit metallic properties. At the same time, the AB, AB-Fe_A vac, AB-Fe_B vac, B and the B-Fe_B vac models have ferrimagnetic properties, while the B-O vac model has antiferromagnetic property.      

Pressure dependence of electronic transitions of Fe,Co and Ni ions in layered dihalides

Abstract

The near infra-red absorption peaks due to transition metal ions in four halides of Fe, Co and Ni have been studied as a function of pressure. The behaviors of these ions' absorption peaks under pressure are found to be quite different. While the energy of the absorption peak in Col₂ increases with pressure similar to the behavior of transition metal ions in cubic crystal fields, the absorption peaks in the Fe halides are found to be almost independent of pressure. In Nil₂ two absorption peaks exhibit level-crossing at about 2GPa. The results have been interpreted in terms of a theory proposed by da Silva and Falicov [Phys. Rev. B 45,11511 (1992)] in which pressure changes the trigonal component of the crystal field at the transition metal ions.     

First-principles study of the optical properties of defect electronic structure and chalcopyrite CdGa2Te4

<正>The electronic and optical properties of the defect chalcopyrite CdGa₂Te₄ compound are studied based on the first-principles calculations.The band structure and density of states are calculated to discuss the electronic properties and orbital hybridized properties of the compound.The optical properties,including complex dielectric function,absorption coefficient,refractive index,reflectivity,and loss function,and the origin of spectral peaks are analysed based on the electronic structures.The presented results exhibit isotropic behaviours in a low and a high energy range and an anisotropic behaviour in an intermediate energy range.