Band-gap bowing and p-type doping of (Zn,Mg, Be)O wide-gap semiconductor alloys: a first-principles study

Using a first-principles band-structure method and a special quasirandom structure (SQS) approach, we systematically calculate the band gap bowing parameters and p-type doping properties of (Zn, Mg, Be)O related random ternary and quaternary alloys. We show that the bowing parameters for ZnBeO and MgBeO alloys are large and dependent on composition. This is due to the size difference and chemical mismatch between Be and Zn(Mg) atoms. We also demonstrate that adding a small amount of Be into MgO reduces the band gap indicating that the bowing parameter is larger than the band-gap difference. We select an ideal N atom with lower p atomic energy level as dopant to perform p-type doping of ZnBeO and ZnMgBeO alloys. For N doped in ZnBeO alloy, we show that the acceptor transition energies become shallower as the number of the nearest neighbor Be atoms increases. This is thought to be because of the reduction of p-d repulsion. The N_O acceptor transition energies are deep in the ZnMgBeO quaternary alloy lattice-matched to GaN substrate due to the lower valence band maximum. These decrease slightly as there are more nearest neighbor Mg atoms surrounding the N dopant. The important natural valence band alignment between ZnO, MgO, BeO, ZnBeO, and ZnMgBeO quaternary alloy is also investigated.     

纤锌矿BexZn1-xO合金能隙弯曲系数的第一原理研究

采用密度泛函理论框架下的第一性原理平面波超软赝势方法, 对纤锌矿Be_xZn_1-xO合金进行能隙特性、弯曲系数和结构参数的计算. 结果表明: Be_xZn_1-xO合金的能隙和弯曲系数都随Be掺杂组分的增大而增大. 通过修正Be_xZn_1-xO合金的能隙值得知其合金弯曲系数b为6.02 eV, 这与实验值接近. 纤锌矿Be_xZn_1-xO合金的能隙弯曲系数过大主要来源于体积形变和电荷转移的贡献. 文中还分析了Be_xZn_1-xO合金的晶格常数、 平均键长和平均次近邻原子距离与Be组分的关系.     

Local structure of supercooled liquid Ga90In10 alloy

The local structure of liquid and supercooled liquid Ga₉₀In₁₀ alloy was studied by the X-ray absorption fine-structure (XAFS), X-ray diffractometer (XRD) and the ab initio molecular dynamics (AIMD) simulation. The ab initio FEFF8 code was applied to simulate the In k-edge X-ray absorption near edge structure (XANES) spectrum of the melt. The local atomic arrangement models have been obtained. The results indicate that the structural evolution from the liquid to supercooled liquid Ga₉₀In₁₀ alloy is mainly caused by the change of the In atom local structure. As the temperature decreases, the nearest neighbor coordination number decreases and the nearest neighbor interatomic distance increases. The nearest neighbor coordination number around In atom decreases from 13 to 12, and there is obvious Ga aggregation under the undercooled condition.     

有限二维复式晶格电子结构的尺度效应

以二维复式晶格作为有限系统的集团模型,利用紧束缚近似,在考虑链间耦合及链端效应的情况下,计算了格点数分别为16、32、64、128时π电子在最近邻及次近邻跳跃集团的能谱和态密度.讨论了不同格点数和结构参数对态密度及带宽的影响.     

Magnetic structure factors Heisenberg model for magnetic ordered graphene like structure

We have theoretically studied the magnetic structure factors of Heisenberg model on honeycomb lattice in the presence of anisotropic Dzyaloshinskii–Moriya interaction and next nearest neighbor coupling exchange constant. A sublattice antiferromagnetic long range ordering has been considered for localized electrons on honeycomb lattice structure. In particular, the frequency dependence of both longitudinal and transverse dynamical spin susceptibilities has been investigated for various physical parameters in the model Hamiltonian. Using Holstein–Primakoff bosonic transformations, the behavior of magnetic susceptibilities properties has been studied by means of excitation spectrum of mapped bosonic gas. Furthermore we have studied the dependence of static spin susceptibilities on Dzyaloshinskii–Moriya interaction strength for various next nearest neighbor interaction strengths. We have found the dependence of static longitudinal spin structure factor on Dzyaloshinskii–Moriya interaction strength shows a divergence behavior at phase transition point for various next nearest neighbor exchange constants. Also our results show the position of peak in the dynamical transverse spin structure factor at fixed value for Dzyaloshinskii Moriya interaction moves to lower frequency with next nearest neighbor coupling constant.     

Pressure Dependence of the Bandgap Bowing in Zinc-Blende ZnTe 1− x Se x

We report on the pressure dependence of the bandgap bowing in the ZnTe 1 m x Se x alloy, in the whole composition range. The bandgap bowing parameter is shown to increase almost linearly with pressure from 1.23 at ambient pressure to 1.6 at 7 GPa. Saturation effects observed in the pressure dependence for x =0.1 and x =0.2 are shown to be related to the direct-to-indirect crossover. Results are discussed and interpreted in the framework of structural relaxation models for gap bowing. A prediction of these models (the negative bowing of the o 15 m ;X 1 transition) is shown to be compatible with the fact that the direct-to-indirect crossover pressure increases with the Se content.     

Theoretical study of CuxAg1−xI alloys

We have performed first-principles calculations using full potential linearized augmented plane wave (FP-LAPW) method within density functional theory (DFT) to investigate the fundamental properties of Cu_xAg_1−xI alloys. We used both GGA96 [J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77 (1996) 3865.] and EVGGA [E. Engel, S.H. Vosko, Phys. Rev. B. 47 (1993) 13164.] generalized gradient approximations of the exchange-correlation energy that are based on the optimization of total energy and corresponding potential. Quantities such as lattice constants, bulk modulus, band gap, density of occupied states and effective mass were calculated as a function of copper molar fraction x. These parameters were found to depend non-linearly on alloy composition x, except the lattice parameter, which follows Vegard's law. The microscopic origins of the gap bowing were explained using the approach of Zunger and co-workers; we have concluded that the band-gap energy bowing was mainly caused by the chemical charge-transfer effect and the volume deformation , while the structural relaxation contribute to the gap bowing parameter at smaller magnitude. The calculated phase diagram shows a broad miscibility gap for this alloy with a high critical temperature.     

Thermodynamic properties of Heisenberg model for magnetic ordered graphene sheet

We study the thermodynamic properties of two dimensional Heisenberg antiferromagnet on the honeycomb lattice in the presence of anisotropic Dzyaloshinskii-Moriya interaction and next nearest neighbor coupling exchange constant. A sublattice antiferromagnetic long range ordering has been considered for localized electrons on honeycomb lattice structure. In particular, the temperature dependence of specific heat has been investigated for various physical parameters in the model Hamiltonian. Using Holstein-Primakoff bosonic transformations, the behavior of thermodynamic properties has been studied by means of excitation spectrum of mapped bosonic gas. Furthermore we have studied the dependence of specific heat and magnetization on Dzyaloshinskii-Moriya interaction strength for various next nearest neighbor interaction strengths. At low temperatures, the specific heat is found to be monotonically increasing with temperature. We have found the dependence of specific heat on Dzyaloshinskii-Moriya interaction strength shows a monotonic increasing behavior for various next nearest neighbor exchange constants. Also we have studied the temperature dependence of staggered magnetization for different next nearest neighbor coupling constants. Our results show the critical temperature moves to higher amounts with reduction of Dzyaloshinskii-Moriya interaction strength.     

本征空位缺陷对ZnO:Mn体系电子特性及磁性的影响

本文采用基于密度泛函理论的第一性原理赝势法,分析了ZnO:Mn掺杂体系中本征空位缺陷V_(Zn)和V_O分别出现在相对Mn为近邻、次近邻、远次近邻位置时体系的晶体结构、能带分布、态密度和磁性.结果表明:ZnO:Mn体系中V_(Zn)比V_O更容易产生,且两种缺陷均更容易在Mn的近邻位置形成.其中V_(Zn)的出现没有明显改变ZnO:Mn体系的带隙,然而会使体系的导电性增加,且V_(Zn)与Mn的距离越远,导电性越强.同时,V_(Zn)减弱了体系的磁性,但与V_(Zn)的位置无关. V_O的出现会使体系带隙变宽,且电导率显著低于无缺陷ZnO:Mn体系,但是其导电性会随着V_O与Mn的距离变远而增强.同时,V_O的出现不会影响体系原来的磁性.     

The effect of the violation of Vegard's law on the optical bowing in Si1 − xGex alloys

The effect of the deviation of the lattice parameters from Vegard's rule on the optical bowing of the fundamental gap in Si_{1 − x}Ge_x semiconductor alloys is discussed. Our computations are based on the pseudopotential method. To make allowance for the chemical disorder, the virtual-crystal approximation is used, including a correction to the alloy potential. Our results show that the bowing parameter is highly improved when the lattice relaxation effect is included which indicates the importance of the lattice mismatch in the electronic band structure calculations of IV-IV semiconductor alloys.     

Exact thermodynamic behavior of a generalized spin-isospin ising system on the Bethe lattice

We study a generalized Ising system consisting of a Bethe lattice on every site of which two spin-1/2 and two isospin-1/2 (or atomic species A) states can be realized, the spin-species interacting with appropriate nearest neighbor couplings. The system is equivalent to that of four states per site and we obtain its exact thermodynamic behavior. The case of a fixed concentration of species is the annealed or liquid magnetic binary alloy. The temperature dependence of the short-range-order (SRO) parameter of such systems is obtained as an application of the theory and discussed in connection with relevant material from the literature. When fixing both the concentration and the nearest neighbor spatial correlation of the species, we obtain Eggarter's formulas for the frozen-in species problem, which therefore are only approximately valid even on the Bethe lattice.     

Ferromagnetism in the Hubbard Model with a Gapless Nearly-Flat Band

We present a version of the Hubbard model with a gapless nearly-flat lowest band which exhibits ferromagnetism in two or more dimensions. The model is defined on a lattice obtained by placing a site on each edge of the hypercubic lattice, and electron hopping is assumed to be only between nearest and next nearest neighbor sites. The lattice, where all the sites are identical, is simple, and the corresponding single-electron band structure, where two cosine-type bands touch without an energy gap, is also simple. We prove that the ground state of the model is unique and ferromagnetic at half-filling of the lower band, if the lower band is nearly flat and the strength of on-site repulsion is larger than a certain value which is independent of the lattice size. This is the first example of ferromagnetism in three dimensional non-singular models with a gapless band structure.     

Proximity-effect induced density limitations for electron-beam patterned planar photonic nanomaterials

Patterning of deeply subwavelength artificial nanomaterials, e.g. photonic crystals or plasmonic metamaterials, for the visible or near-infrared optical spectrum is a challenging task. Electron-beam lithography is often the method of choice thanks to its combination of flexibility, accuracy and availability in many research laboratories. In this article an analytical model for large and dense arrays of photonic nanostructures is presented which allows to predict the maximum fill ratio (radius divided by nearest neighbor distance) before the onset of resist loss between the individual elements. The model includes geometrical parameters of the design (lattice constant, lattice symmetry), the resist contrast and proximity parameters (beam broadening, backscatter range, backscatter efficiency). It is shown that the resist contrast has a significant impact on the achievable maximum fill ratio even for large nearest neighbor distances and that the beam broadening is of paramount importance. The background energy level which is determined by the backscatter efficiency and the lattice symmetry is shown to have a weaker influence on the maximum fill ratio. The derived model can be used as a guideline in the project planning stage to predict achievable fill ratios at a planned lattice constant and consequently an assessment whether a desired functionality at a certain wavelength is possible or not.     

The Skyrme model on a four-dimensional lattice

The SU(2) Skyrme model is formulated on a four-dimensional lattice with the nearest and next-to-nearest neighbor interactions in the action. To establish a continuum limit, the phase structure is studied and the order of phase transition is determined by various methods. Coexistence of two phases and hysteresis effect are observed at the critical point, indicating a first-order phase transition in the parameter space.     

The Skyrme model on a four-dimensional lattice

The SU(2) Skyrme model is formulated on a four-dimensional lattice with the nearest and next-to-nearest neighbor interactions in the action. To establish a continuum limit, the phase structure is studied and the order of phase transition is determined by various methods. Coexistence of two phases and hysteresis effect are observed at the critical point, indicating a first-order phase transition in the parameter space.     

Multilayer lattice gas model in the quasichemical approximation

The multilayer lattice gas model is dealt with in the quasichemical approximation. A restriction on the atomic stacking is also introduced in the system so that an atom can occupy only a lattice site whose underlying nearest neighbor lattice sites are all occupied by atoms. The critical condensation of atoms is investigated as the substrate potential is varied. The theory is also applied to the surface roughening of the crystalline bulk.     

EXAFS study of the atomic structure of amorphous Tb20Fe80

The atomic structure of amorphous Tb₂₀Fe₈₀ thin films has been studied by Extended X-ray Absorption Fine Structure (EXAFS) of both FeK and TbL _III absorption edges. The local site geometry around Fe atoms shows predominantly Fe nearest neighbors with an Fe-Fe distance distribution centered on 2.50±0.02 Å and a coordination number of 9.1±1. In contrast, the radial structure function (RSF) obtained at the Tb edge is broad and asymmetric. The peak in the RSF corresponds to a Tb-Fe near neighbor distance of 2.94±0.1 Å with no evidence for Tb-Tb nearest neighbor coordination. The width and the shape of the RSF suggest that the Tb-Fe atomic environment is anisotropic and strained probably as a consequence of the growth process. This distorted atomic environment is suggested to be responsible for the magnetic anisotropy in these alloys. Thermal annealing at 200 °C leads to reduction inK _u. We propose that this results from reordering of the Tb local environment such that the average structural anisotropy in the distribution is reduced. EXAFS data show that annealing at 400°C causes precipitation of bcc polycrystalline Fe. The addition of 7 at.% Au to the alloy prevents this recrystallization and preserves the amorphous state but does not prevent the structural relaxation which reducesK _u at lower temperatures.     

Variations of Ag bonding distances in the AgBr1−xIx solid-solution with rock-salt type structure by X-ray and EXAFS analyses

The local structure of the AgBr_1−xI_x rock-salt type solid-solution (0≤×≤0.4) was investigated by both EXAFS and single crystal X-ray diffraction. The first nearest neighbor distances from Br to Ag, and those from Ag to Br in the solid-solution can be determined from EXAFS method. Because Ag⁺ surrounded by both Br⁻ and I⁻ ions is locally attracted to Br⁻, which has larger effective negative charge than I⁻, the Ag-Br distances gradually decrease with AgI content. There are observed systematic changes in both Br K- and Ag K-edge XANES spectra with increasing AgI content in connection with the change of the local structure in the solid-solution. The Br and I ions are distributed at random over the 4(a) sites of space group Fm3m without forming clusters. Both cation and anion are displaced from the lattice site because the Ag-Br and Ag-I distances in the solid-solution are close, respectively, to the distances in the pure rock-salt type AgBr and a hypothetical rock-salt type AgI. The particular increase in temperature factors by X-ray diffraction results from the static displacements of both cations and anions from the normal octahedral site. A large enhancement of ionic conductivity in AgI rich region will be ascribed to an increase in the concentration of the Frenkel defect caused by changes in local structures in an equilibrium state.     

A lattice-gas model with Coulomb interactions: Application to α-AgI

The pair correlation function g(r) for diffusing ions has been calculated within a lattice-gas model using the tetrahedral sites of α-AgI as lattice sites and the Ag ions as particles. The Coulomb and hard core interactions between the ions have been taken into account in the hypernetted chain approximation. Using parameters appropriate for α-AgI we find that g(r) exhibits many well pronounced oscillations extending up to about 10 nearest neighbor distances. Furthermore the direct correlation function approaches the Debye—Hückel form very rapidly beyond second nearest neighbor sites. Using g we have calculated the configurational entropy and its contribution to the specific heat as functions of the temperature. Our results are compared with experiment and computer simulations.