Density functional theory study of structural,electronic,and thermal properties of Pt,Pd, Rh,Ir, Os and PtPdX(X= Ir,Os, and Rh) alloys

The structural, electronic, mechanical, and thermal properties of Pt, Pd, Rh, Ir, Os metals and their alloys Pt Pd X(X= Ir, Os and Rh) are studied systematically using ab initio density functional theory. The groundstate properties such as lattice constant and bulk modulus are calculated to find the equilibrium atomic position for stable alloys. The electronic band structure and density of states are calculated to study the electronic behavior of metals on making their alloys. The electronic properties substantiate the metallic behavior for all studied materials. The firstprinciples density functional perturbation theory as implemented in quasi-harmonic approximation is used for the calculations of thermal properties.We have calculated the thermal properties such as the Debye temperature, vibrational energy, entropy and constant-volume specific heat. The calculated properties are compared with the previously reported experimental and theoretical data for metals and are found to be in good agreement. Calculated results for alloys could not be compared because there is no data available in the literature with such alloy composition.     

First-principles study of lattice dynamics and thermodynamics ofosmium under pressure

We have performed the first-principles linear response calculations of the lattice dynamics, thermal equation of state and thermodynamical properties of hcp Os metal by using the plane-wave pseudopotential method. The thermodynamical properties are deduced from the calculated Helmholtz free energy by taking into account the electronic contribution and lattice vibrational contribution. The phonon frequencies at Gamma point are consistent with experimental values and the dispersion curves at various pressures have been determined. The calculated volume, bulk modulus and their pressure derivatives as a function of temperature are in excellent agreement with the experimental results. The calculated specific heat indicates that the electronic contribution is important not only at very low temperatures but also at high temperatures due to the electronic thermal excitation. The calculated Debye temperature at a very low temperature is in good agreement with experimental values and drops to a constant until 100~K.     

Photophysics of the analogs of pyrromethene PM 567

The spectral and luminescence properties of a number of pyrromethene (PM) dyes have been investigated. The absorption and luminescence spectra of PM molecules in different solvents are measured. The electronic structure and electronic excited states are calculated by the method of intermediate neglect of differential overlap with special spectroscopic parameterization. The rate constants of photophysical processes are estimated, and the fluorescence quantum yields are calculated. The fluorescence quantum yields of PM I and PM II molecules are found to decrease upon their excitation to the second short-wavelength absorption band. This phenomenon is interpreted.     

The electronic properties of SiCAlN quaternary compounds

We have investigated the properties of SiCAlN quaternary compounds composed of SiC and AlN polytypes by first-principle calculations. We find that their band gaps have a large tunability and are sensitive to the polytype structures. Their electronic properties vary from wide-band-gap semiconducting to metallic due to the complex charge transfer between the two constituents SiC and AlN. The formation energies are also calculated. These results show SiCAlN quaternary compounds have potential applications in the electronic devices that can be tuned over a large wavelength range.     

Theoretical study on optical and electronic properties of bis-dipolar 1,8-naphthalimide derivatives

A series of donor–π–acceptor type of 1,8-naphthalimide derivatives with ethylene as π-conjugated bridges have been designed to explore their optical and electronic properties as luminescent materials for organic light-emitting diodes (OLEDs). The frontier molecular orbital analysis turned out that the vertical electronic transitions of absorption and emission are characteristic as intramolecular charge transfer. The calculations showed that their optical and electronic behaviours are clearly affected by the aromatic substitute groups, but not significantly to the stability of molecules. The calculated results suggest that all the selected candidates are promising as luminescent materials for OLEDs.     

The stability and electronic properties of wurtzite and zinc-blende ZnS nanowires

The stability and electronic properties of the pristine wurtzite (WZ) and zinc-blende (ZB) structural ZnS nanowires are investigated and compared by using first-principles approaches. It shows that the WZ-ZnS nanowire is more stable energetically than the ZB-ZnS nanowire. The two kinds of ZnS nanowires have different electronic properties due to both the quantum confinement effect and the surface effect. The band gaps of pristine WZ nanowires become larger than that of the corresponding bulk ZnS, while those of ZB nanowires are smaller. The electronic properties of the hydrogen-passivated WZ-ZnS and ZB-ZnS nanowires are further calculated. The underlying physical reason for their energetic and electronic structures is elucidated.     

Bonding and the electronic structure of the actinide metals

The electronic configurations of the 15 actinide metals from actinium to lawrencium have been determined using a phenomenological model based on the metallic radius, the crystal structure, the melting temperature and the enthalpy of sublimation. The above properties can be related to the electronic configuration which account for their anomalies. It can be shown that transberkelium metals are divalent and that from protactinium to plutonium, 5f electrons are band electrons. The hitherto unknown values of the enthalpies of sublimation and melting temperatures have been calculated.     

A study of electronic structure and lattice dynamics of CoSb3 skutterudite

The novel filled skutterudite materials have attracted much interest in recent years and experimental studies have revealed that electrical properties (electrical conductivity and Seebeck coefficient) in these materials are dominated by their electronic structure while the effective suppression of thermal conductivity is mainly determined by their lattice dynamics. To clarify the relationship between microstructure and properties in further, we report a systematic study of electronic structures and lattice dynamics of CoSb₃ in this paper using linearized augmented plane waves based on the density functional theory of first principles. By calculating band structure and partial density of states (PDOS), effects of electronic structures of CoSb₃ on electrical properties were investigated. Based on the calculated results of phonon dispersions and phonon density of states of CoSb₃, lattice dynamics of CoSb₃ (heat capacity, Debye temperature, mean free path and lattice thermal conductivity) are discussed in detail. The calculated results are excellently consistent with other work and experimental data.     

锂离子电池负极材料CuSn的Li嵌入性质的研究

使用基于混合基表示的第一原理赝势法，研究了锂离子电池非碳类负极材料CuSn的Li嵌入时的形成能以及相应的电子结构.还给出了Li嵌入时的体积变化，能带结构、电子态密度以及电荷密度分布等性质, 并讨论了CuSn作为负极材料的特点.计算发现，Cu-Sn化合物在闪锌矿结构时，Li嵌入主体材料时的嵌入形成能大致在3.5eV附近. 关键词： 锂离子电池 负极材料 CuSn 电子结构     

A theoretical study on the electronic structure of GaAs/AlAs and AlAs/GaAs core/shell nanoparticles

Results of theoretical investigation on the structural and electronic properties of GaAs/AlAs and AlAs/GaAs core/shell nanoparticles are presented. We have considered relaxed structures of essentially spherical parts of the zinc-blende crystal structure. The electronic properties and the total energy were calculated using density-functional tight-binding method. Our results include the charge distribution, density of states (DOSs), electronic energy levels (in particular HOMO and LUMO), HOMO-LUMO gap, excitation spectra and their variation with shell thickness for both GaAs/AlAs and AlAs/GaAs core/shell systems.     

二氧化钒的电子结构及光学性质计算

本文使用基于量子力学第一性原理的CASTEP程序包,计算了单斜结构和金红石结构的二氧化钒(VO2)的电子结构、介电常数、吸收系数、折射率等光学性质。介电函数的虚部、吸收光谱、折射率等它们的峰值位置存在一一对应关系,这表明了它们之间存在着内在的联系,它们都与电子从价带到导带的跃迁吸收有关,这为从物理本质上理解二氧化钒的光学性质提供了重要的依据。计算结果与实验结果符合得很好。     

STM images from diamond surfaces: steps towards comparisons of experiment and theory

Stable clean and hydrogenated diamond (100) and (111) surface reconstructions found by density functional molecular dynamics (DFMD) are characterized in their surface electronic properties. For sufficiently large surface slab supercells we have calculated the spatially resolved charge densities of the highest occupied surface states at constant height, which are compared with recently obtained images from scanning tunneling microscopy. The calculated charge-density distributions represent signatures of the considered surfaces which might be used to understand and to classify as-grown diamond surfaces.     

Comparative study of structural,electronic, optical and thermoelectric properties of GaS bulk and monolayer

The structural, electronic, optical properties of GaS in bulk and monolayer forms have been studied by means of full-potential linearised augmented plane wave calculations within framework of the density functional theory. Generalised gradient approximation and Tran–Blaha modified Becke–Johnson exchange potential (mBJ) were employed for the treatment of exchange-correlation effect in calculations. Our calculated lattice parameters are in good agreement with previous theoretical results and available experimental data. The negative formation enthalpy and cohesive energy indicate that both bulk and monolayer GaS can be synthesised and stabilised experimentally. Our electronic results show that the band gap of GaS monolayer is higher than that of bulk counterpart and strong hybridisation between electronic states of constituent atoms is observed in both cases. The optical properties such as reflectivity, absorption coefficient, refractive index and optical conductivity were derived from calculated complex dielectric function for wide energy range up to 35?eV. Finally, the thermoelectric properties of GaS bulk and monolayer also were calculated using semi-classical Boltzmann theory within the constant relaxation time approximation for investigating their applicability in thermoelectric devices.     

无缺陷PbWO4晶体光学性质的模拟计算

利用完全势缀加平面波局域密度泛函近似研究PbWO4（PWO）晶体的光学性质.计算了完整的PWO晶体的电子结构、复数折射率、介电函数、光电导谱和吸收光谱.介电函数的虚部、吸收光谱、折射率等的峰值位置存在一一对应关系,这与电子从价带到导带的跃迁吸收有关.完整的PWO晶体在可见光范围内没有吸收,所以完整的PWO晶体是无色透明的晶体.     

Electronic structure of Yb<Superscript>3+</Superscript> impurity centers in fluorites

The electronic structure and g factors of simple impurity centers and hexamer ytterbium clusters in fluorites have been calculated in terms of the exchange charge model. Preliminarily, their local crystal structures have been calculated in the framework of the shell model with the inclusion of lattice distortions near the impurity.     

Theoretical calculations of structural,electronic, and elastic properties of CdSe_(1-x)Te_x:A first principles study

The plane wave pseudo-potential method was used to investigate the structural, electronic, and elastic properties of Cd Se_(1-x)Te_x in the zinc blende phase. It is observed that the electronic properties are improved considerably by using LDA + U as compared to the LDA approach. The calculated lattice constants and bulk moduli are also comparable to the experimental results. The cohesive energies for pure Cd Se and Cd Te binary and their mixed alloys are calculated. The second-order elastic constants are also calculated by the Lagrangian theory of elasticity. The elastic properties show that the studied material has a ductile nature.     

Ab initio study of structural, electronic and optical properties of Be-doped CdS, CdSe and CdTe compounds

Full-potential linearized augmented plane wave plus local orbitals (FP-LAPW+lo) method within density functional theory (DFT) has been utilized to calculate structural, electronic and optical properties of Be-doped CdS, CdSe and CdTe compounds with the dopant concentration x in the range 0≤x≤1. For the contribution of exchange-correlation potential, we used Wu-Cohen generalized gradient approximation (GGA) to calculate structural parameters, whereas both Wu-Cohen and Engel-Vosko GGA have been applied to calculate electronic structure of the materials. Only a slight deviation from Vegard's law has been observed for the calculated lattice constants and bulk moduli of the alloys. Structural and chemical factors that affect the band-gap bowing of these semiconductor alloys have been estimated and discussed. Density of states curves and charge density maps have been calculated and analyzed. Lastly, optical properties of both binary and their related ternary alloys have been discussed in terms of the calculated dielectric function. The resultant optical parameters are compared with the available experimental data and other calculations.     

第一性原理研究闪锌矿结构CrSe和CrAs半金属铁磁性的稳定性

运用第一性原理的全势能线性缀加平面波方法对闪锌矿结构CrSe和CrAs的电子结构进行自旋极化计算.闪锌矿结构CrSe和CrAs处于晶格平衡时都具有半金属性,它们自旋向下的电子能带带隙分别为3.38 eV和1.79 eV,同时,它们的自旋总磁矩分别为4.00和3.00μ_B/formula.自旋总磁矩主要来源于Cr的原子磁矩,Se和As的原子磁矩对总磁矩的贡献很小而且为负值,因而它们具有明显的铁磁性特征.使晶体晶格在±10%的范围内发生各向同性形变,对闪锌矿结构CrSe和CrAs的电子结构进行计算.计算结果表明,当晶格各向同性形变分别为-4%～10%和-2%～10%时,闪锌矿结构CrSe和CrAs仍然保持半金属铁磁性,并且总磁矩都稳定于4.00和3.00μ_B/formula.     

The equivalent potential of water molecules for electronic structure of cysteine

In order to get more reliable electronic structure of protein in aqueous solution, it is necessary to construct a simple, easy-use equivalent potential of water molecules for protein's electronic structure calculation. The first-principles, all-electron, ab initio calculations have been performed to construct the equivalent potential of water molecules for the electronic structure of Cys. The process consists of three steps. First, the electronic structure of the cluster containing Cys and water molecules is calculated. Then, based on the structure, the electronic structure of Cys with the potential of water molecules is calculated using the self-consistent cluster-embedding method. Finally, the electronic structure of Cys with the potential of dipoles is calculated. The dipoles are adjusted so the electronic structure of Cys with the potential of dipoles is close to that of water molecules. The calculations show that the major effect of water molecules on Cys' electronic structure is lowering the occupied electronic states by about 0.032 Ry, and broadening energy gap by 16%. The effect of water molecules on the electronic structure of Cys can be simulated by dipoles potential.     

第一性原理研究闪锌矿结构CrSe和CrAs半金属铁磁性的稳定性

运用第一性原理的全势能线性缀加平面波方法对闪锌矿结构CrSe和CrAs的电子结构进行自旋极化计算。闪锌矿结构CrSe和CrAs处于晶格平衡时都具有半金属性,它们自旋向下的电子能带带隙分别为3.38eV 和1. 79eV,同时,它们的自旋总磁矩分别为4.00和3.00μB/formula。自旋总磁矩主要来源于Cr的原子磁矩,Se和As的原子磁矩对总磁矩的贡献很小而且为负值,因而它们具有明显的铁磁性特征. 使晶体晶格在±10%的范围内发生各向同性形变,对闪锌矿结构CrSe和CrAs的电子结构进行计算. 计算结果表明,当晶格各向同性形变分别为-4 % ~ 10 %和-2 % ~10 %时,闪锌矿结构CrSe和CrAs仍然保持半金属铁磁性,并且总磁矩都稳定于4.00和3.00μB/formula.