Density Functional Calculations of the Mechanical, Electronic and Dynamical Properties of Antiperovskite Ca3BO (B = Pb, Ge, Sn)

An analysis of mechanical, electronic and dynamical properties of antiperovskite Ca3BO (B = Pb, Ge, Sn) in cubic phase space group Pm-3m (221) has been studied using first principle density functional theory (DFT). Ground state energy computation was done using the Projector Augmented Wave (PAW) Pseudo Potentials and the Plane Wave (PW) basis set. The Generalized Gradient Approximation (GGA) was used for the exchange correlation. The open source code QUANTUM ESPRESSO (QE) was used in this study in which plane wave basis sets are applied for the expansion of the electronic structure wave function. Thermo_pw as a post-processing code was used for the computation of mechanical properties including bulk modulus and elastic constants with their derivatives. The lattice parameters are here calculated to be 4.87 Å, 4.86 Å and 4.84 Å for Ca3BO (B = Pb, Ge, Sn) respectively which compares well with other works. This also shows that the three crystals are similar in size and in most of their properties. In addition to this, projected density of states and band structure are also computed both showing that these materials are of semi-metallic nature and are stable in cubic phase. Phonon modes at gamma are also reported.

Electronic and Optical Properties of TiS2 Determined from Generalized Gradient Approximation Study

The electronic and optical properties of TiS2 are studied of density functional theory. A linearized and augmented by using an ab-initio calculation within the frame plane wave basis set with the generalized gradient approximation as proposed by Perdew et al. is used for the energy exchange-correlation determination. The results show a metallic character of TiS2, and the plots of total and partial densities of states of TiS2 show the metallic character of the bonds and a strong hybridization between the states d of Ti and p of S below the Fermi energy. The optical properties of the material such as real and imaginary parts of dielectric constant （ε（w） = ε1（w） ＋ iε2（w））, refractive index n（w）, optical reflectivity R（w）, for E / /x and E / /z are performed for the energy range of 0-.14 eV.

Electronic Structures of Wurtzite GaN with Ga and N Vacancies

The electronic band structures of wurtzite GaN with Ga and N vacancy defects are investigated by means of the first-principles total energy calculations in the neutral charge state. Our results show that the band structures can be significantly modified by the Ga and N vacancies in the GaN samples. Generally, the width of the valence band is reduced and the band gap is enlarged. The defect-induced bands can be introduced in the band gap of GMV due to the Ga and N vacancies. Moreover, the GaN with high density of N vacancies becomes an indirect gap semiconductor. Three defect bands due to Ga vacancy defects are created within the band gap and near the top of the valence band. In contrast, the N vacancies introduce four defect bands within the band gap. One is in the vicinity of the top of the valence band, and the others are near the bottom of the conduction band. The physical origin of the defect bands and modification of the band structures due to the Ga and N vacancies are analysed in depth.

Assignment of Photoelectron Spectra of MC2 （M= V, Cr, Fe, and Co）

Hybrid density functional theory （DFT） calculations are performed to study MC2 （M= V, Cr, Fe and Co） clusters in the neutral and anionic charge states. We find that the equilibrium geometries of MC2 and their anions are all cyclic structures with C2v symmetry, which agrees well with the previous theoretical studies. The Mulliken charge and spin populations of MC2 clusters and their anions are also calculated, and it is found that the electron charge transformations from anions to neutral molecules mainly take place on the M atoms. Time-dependent DFT is used to calculate the excited states, and a theoretical assignment for the features in the experimental photoelectron spectrum is given, which are in good agreement with the available experimental data.

Structural and thermodynamic properties of wurtzite-type aluminium nitride from first-principles calculations

The lattice parameter, bulk modulus and its pressure derivative of the wurtzite-type aluminium nitride （w-AlN） are investigated by using the Cambridge Serial Total Energy Package （CASTEP） program in the framework of Density Functional Theory （DFT）. The calculated results are in good agreement with the available experimental data and other theoretical results. Through the quasi-harmonic Debye model, the dependences of the normalized lattice parameters a/ao and c/c0, axial ratio c/a, normalized primitive-cell volume V/Vo, Debye temperature θD and heat capacity Cv on pressure P and temperature T are obtained. It is found that the interlayer covalent interactions （Al-N bonds） are more （even a little） sensitive to temperature and pressure than intralayer ones （N-N bonds）, which gives rise to a little lattice anisotropy in the w-AlN.

Be-composition effect on structure,electronic and optical properties of Be_xZn_(1-x)O alloys

This paper carries out first principles calculation of the structure, electronic and optical properties of BexZn1-xO alloys based on the density-functional theory for the compositions x = 0.0, 0.25, 0.5, 0.75, 1.0. The lattice constants deviations of alloys obey Vegard＇s law well. The BexZn1-xO alloys have the direct band gap （Г-Г） character, and the bowing coefficients axe less than the available theoretical values. Moreover, it investigates in detail the optical properties （dielectric functions, absorption spectrum and refractive index） of these ternary mixed crystals. The obtained results agree well with the available theoretical and experimental values.

First-principles study on the lattice stability of elemental Co,Rh,and Ir in the ⅧB group

Lattice constants, total energies, and densities of state of transition metals Co, Rh, and Ir in the VⅢB group with different crystalline structures were calculated via generalized gradient approximation （GGA） of the total energy plane wave pseudopotential method in first-principles. The lattice stabilities of Rh and Ir are ΔG^ bcc-hcp 〉 Δ G^fcc-hcp 〉 0, agreeing well with those of the projector augmented wave method in first-principles and the CALPHAD method in spite of elemental Co. Analyses of the electronic structures to lattice stability show that crystalline Rh and Ir with fcc structures have the obvious characteristic of a stable phase, agreeing with the results of total energy calculations. Analyses of atomic populations show that the transition rate of electrons from the s state to the p or d state for hcp, fcc, and bcc crystals of Co and Rh increases with the elemental period number to form a stronger cohesion, a higher cohesive energy, or a more stable lattice between atoms in heavier metals.

First-principles Study on Adsorption of Au Atom on Hydroxylated SiO_2 Surface

Adsorption of single gold （Au） atom at three kinds of sites （hollow, bridge and top） on the hydroxylated β-cristobalite SiO2 （1 1 1） surface was studied using the first-principles calculations with general gradient approximation （GGA）. The results of adsorption energies and density of electronic states （DOS） suggest that the hollow and bridge sites have the basically equal capability of binding Au, while the ability of the Top site is weaker. Two new energy levels emerge after the adsorption at all sites; in DOS of the Hollow configuration, one locates at -0.15 eV, composed of Au 5d and O 2p electronic states, another just crosses through the Fermi level, consisting of Au 6s, H 1s and O 2p. In addition, Mulliken population analyses indicate that electron transfer takes place between the Au atom and the surface H and O atoms in the Hollow and Bridge configurations, which can be used to interpret the adsorption of Au onto the positions. However, neither H nor O chemically bonds with Au atom.

Characterisation of the high-pressure structural transition and elastic properties in boron arsenic

This paper carries out the First principles calculation of the crystal structures （zinc blende （B3） and rocksalt （B1）） and phase transition of boron arsenic （BAs） based on the density-functional theory. Using the relation between enthalpy and pressure, it finds that the transition phase from the B3 structural to the B] structural occurs at the pressure of l13.42GPa. Then the elastic constants Cll, C12, C44, bulk modulus, shear modulus, Young modulus, anisotropy factor, Kleinman parameter and Poisson ratio are discussed in detail for two polymorphs of BAs. The results of the structural parameters and elastic properties in B3 structure are in good agreement with the available theoretical and experimental values.

First-principles calculations of structure and high pressure phase transition in gallium nitride

The phase transitions of semiconductor CaN from the Wurtzite （WZ） structure and the zinc-blende （ZB） structure to the rocksalt （R,S） structure are investigated by using the first-principles plane-wave pseudopotential density functional method combined with the ultrasoft pseudopotentied scheme in the generalized gradient approximation （GGA） correction. It is found that the phase transitions from the WZ structure and the ZB structure to the R,S structure occur at pressures of 46.1 GPa and 45.2 GPa, respectively. The lattice parameters, bulk moduli and their pressure derivatives of these structures of CaN are also calculated. Our results are consistent with available experimental and other theoretical results. The dependence of the normalized formula-unit volume V/V0 on pressure P is also successfully obtained.

Theoretical studies on the structural,electronic,and optical properties of Ag_2HgSnSe_4

We investigate the electronic structure of Ag2HgSnSe4 in a wurtzite-stannite structure with the first principles method. This crystal is a direct band-gap compound. In addition the dielectric function, absorption coefficient, reflectivity, and energy-loss function are studied using the density functional theory in the generalized gradient approximation. We discuss the optical transitions between the valence bands and the conduction bands in the spectrum of the imaginary part of the dielectric function at length. We also find a very high absorption coefficient and a wide absorption band for this material. The prominent structures in the spectra of reflectivity and the energy-loss function are discussed in detail.

Structural,electronic,and magnetic properties of Co-doped ZnO

Density functional theory based calculations have been carried out to study structural, electronic, and magnetic properties of Znl-xCoxO （x = 0, 0.25, 0.50, 0.75） in the zinc-blende phase, and the generalized gradient approximation proposed by Wu and Cohen has been used. Our calculated lattice constants decrease while the bulk moduli increase with the increase of Co2＋ concentration. The calculated spin polarized band structures show the metallic behavior of Co-doped ZnO for both the up and the down spin cases with various doping concentrations. Moreover, the electron population is found to shift from the Zn-O bond to the Co-O bond with the increase of Co2~ concentration. The total magnetic moment~ the interstitial magnetic moment, the valence and the conduction band edge spin splitting energies, and the exchange constants decrease, while the local magnetic moments of Zn, Co, O, the exchange spin splitting energies, and crystal field splitting energies increase with the increase of dopant concentration.

基于两部模型的组合惩罚似然估计方法研究及其应用

在统计学中,多借助零膨胀模型研究零膨胀数据潜在的模型结构及变量选择问题。然而,在多数情况下,响应变量的非零部分为定量数据,简单的零膨胀模型无法刻画这类数据的模型结构,对应的参数估计方法也不再适用。鉴于此,学者提出处理零膨胀半连续数据的两部模型。本文将组合惩罚似然估计方法引入两部模型,研究其变量选择问题。提出一种新的处理高维统计分析问题的惩罚似然估计方法:NCPM (New Combined Punishment Method),并将该方法应用于太原市降水量数据,分析其影响因素。模拟及实例分析结果均表明本文的方法行之有效,较传统的惩罚似然估计方法具有更高的预测精度。

A memetic algorithm for path planning of curvature-constrained UAVs performing surveillance of multiple ground targets

The problem of generating optimal paths for curvature-constrained unmanned aerial vehicles （UAVs） performing surveillance of multiple ground targets is addressed in this paper. UAVs are modeled as Dubins vehicles so that the constraints of UAVs＇ minimal turning radius can be taken into account. In view of the effective surveillance range of the sensors equipped on UAVs, the problem is formulated as a Dubins traveling salesman problem with neighborhood （DTSPN）. Considering its prohibitively high computational complexity, the Dubins paths in the sense of terminal heading relaxation are introduced to simplify the calculation of the Dubins distance, and a boundary-based encoding scheme is proposed to determine the visiting point of every target neighborhood. Then, an evolutionary algorithm is used to derive the optimal Dubins tour. To further enhance the quality of the solutions, a local search strategy based on approximate gradient is employed to improve the visiting points of target neighborhoods. Finally, by a minor modification to the individual encoding, the algorithm is easily extended to deal with other two more sophisticated DTSPN variants （multi-UAV scenario and multiple groups of targets scenario）. The performance of the algorithm is demonstrated through comparative experiments with other two state-of-the-art DTSPN algorithms identified in literature. Numerical simulations exhibit that the algorithm proposed in this paper can find high-quality solutions to the DTSPN with lower computational cost and produce significantly improved performance over the other algorithms.

A Trust Region Affine Scaling Method for Bound Constrained Optimization

We study a new trust region affine scaling method for general bound constrained optimiza- tion problems. At each iteration, we compute two trial steps. We compute one along some direction obtained by solving an appropriate quadratic model in an ellipsoidal region. This region is defined by an affine scaling technique. It depends on both the distances of current iterate to boundaries and the trust region radius. For convergence and avoiding iterations trapped around nonstationary points, an auxiliary step is defined along some newly defined approximate projected gradient. By choosing the one which achieves more reduction of the quadratic model from the two above steps as the trial step to generate next iterate, we prove that the iterates generated by the new algorithm are not bounded away from stationary points. And also assuming that the second-order sufficient condition holds at some nondegenerate stationary point, we prove the Q-linear convergence of the objective function values. Preliminary numerical experience for problems with bound constraints from the CUTEr collection is also reported.