Density of states of Nb and Mo using Slater-Koster interpolation

Slater-Koster parameters are given which have been fit to APW band calculations for Nb and Mo. The density of states at the Fermi surface of the 4d bcc alloys agrees well with a rigid band interpretation of the calculated density of states.     

Electronic structure of disordered alloys: Optical and photoemission measurements on Ag-Au and Cu-Au alloys

Optical and photoemission measurements on Ag-Au and Cu-Au alloys over the whole composition range are reported. It is found that for these alloys, which represent the situation in many binary alloy systems, neither the commonly used virtual crystal model (and thus not that of the rigid band), nor the independent band model describes the observed results. Calculations in the recently developed coherent potential approximation however reproduce the main features of the observed density of states for the alloys.     

Theoretical optoelectronic analysis of intermediate-band photovoltaic material based on ZnY1-xOx （Y = S,Se, Te） semiconductors by first-principles calculations

The structural, energetic, and electronic properties of lattice highly mismatched ZnY1-xOx （Y = S, Se, Te） ternary alloys with dilute O concentrations are calculated from first principles within the density functional theory. We demonstrate the formation of an isolated intermediate electronic band structure through diluted O-substitute in zinc-blende ZnY （Y = S, Se, Te） at octahedral sites in a semiconductor by the calculations of density of states （DOS）, leading to a significant absorption below the band gap of the parent semiconductor and an enhancement of the optical absorption in the whole energy range of the solar spectrum. It is found that the intermediate band states should be described as a result of the coupling between impurity O 2p states with the conduction band states. Moreover, the intermediate bands （IBs） in ZnTeO show high stabilization with the change of O concentration resulting from the largest electronegativity difference between O and Te compared with in the other ZnSO and ZnSeO.     

Electronic structure and ground state parameters of Ru<Subscript>1 − <Emphasis Type="Italic">x</Emphasis></Subscript><Emphasis Type="Italic">Me</Emphasis><Subscript><Emphasis Type="Italic">x</Emphasis></Subscript>Al refractory alloys

The electronic structure and ground state parameters of B2 RuAl-based refractory alloys have been investigated in the framework of the density functional theory using the exact muffin-tin orbital method in combination with the coherent potential approximation. It has been demonstrated that the number of states at the Fermi level for the Ru_{1 − x} Me _x Al alloys as a function of the alloying metal content has a minimum, which indicates a change in the Fermi surface topology and the presence of specific features in the behavior of elastic constants. It has been concluded that the electronic structure of the alloys can be described in terms of the rigid band model. The nonlinear variations of the lattice parameters of the alloys has been explained.     

Zur Struktur der Leitungsbänder der kubisch-raumzentrierten Übergangsmetalle

X-ray isochromats of Tantalum, Niobium and Tungsten for different temperatures are presented. They allow a localization of the Fermi edge in the conduction band and show, that the fine structure softens with increasing temperature. This is attributed to a change in the density of states in the conduction band. A modified rigid band model of the density of states for the bcc transition metals is constructed. It agrees well with our isochromats and with published calculations of the density of states for Tungsten. Other electronic properties also fit well into this model. In connection with the interpretation of our isochromats a short discussion of precision experiments for the evaluation ofh/e is added.     

Heusler合金Li2AlX(X=Ga，In)的晶格动力学和电子特性

本文计算了Heusler合金Li₂AlGa和Li₂AlIn的晶格参数、体积模量、体积模量的一阶导数、 电子能带结构、声子色散曲线和声子态密度,并与密度泛函理论中的广义梯度近似计算结果进行比较. 计算的晶格参数与文献有很好的一致性. 两个Heusler合金的电子能带结构表明它们是半金属结构. 并利用声子色散曲线和声子密度图研究Heusler合金晶格动力学. Li₂AlGa和Li₂AlIn Heusler合金在基态呈现动力学稳定.     

The valence band structure of V−Mo solid solutions

The electronic structure of V _x Mo_1–x (x=0.2; 0.4; 0.6; 0.75) solid solutions was studied by XPS and UPS. The density of states at the Fermi energy,N(E _F), deduced from these measurements, shows a minimum as a function of the alloy concentration on the Mo rich side. This behaviour can be explained by band structure calculations and is in good agreement with previous NMR measurements. The relation between the electronic structure at the Fermi level and the superconducting properties is discussed. The band structure of the Mo rich alloys can be understood in terms of a rigid band model.     

Evolution of III-V nitride alloy electronic structure: the localized to delocalized transition

Addition of nitrogen to III-V semiconductor alloys radically changes their electronic properties. We report large-scale electronic structure calculations of GaAsN and GaPN using an approach that allows arbitrary states to emerge, couple, and evolve with composition. We find a novel mechanism of alloy formation where localized cluster states within the gap are gradually overtaken by a downwards moving conduction band edge, composed of both localized and delocalized states. This localized to delocalized transition explains many of the hitherto puzzling experimentally observed anomalies in III-V nitride alloys.     

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.     

Electronic and structural properties of ZnxCd1−xSySe1−y alloys lattice matched to GaAs and InP: An EPM study

The electronic, optical and structural properties of Zn_xCd_1−xS_ySe_1−y quaternary alloys lattice matched to GaAs and InP are studied. The electronic band structure and density of states are computed using empirical pseudopotential method. The disorder effects are included via modified virtual crystal approximation. The bandgap computed from band structures are utilized to evaluate refractive indices, dielectric constants and ionicity factors for the alloys. Among structural properties elastic constants and bulk moduli are computed by combining the EPM with Harrison bond orbital model. All possible semiconductors from the ZnCdSSe system are found to have direct bandgap. The lattice matched alloys have larger band gap and more ionic character than the lattice matched compounds.     

First-principles calculations of structural and electronic properties of Tl_xGa_(1-x)As alloys

The zincblende ternary alloys Tl_xGa_(1-x) As(0 x 1) are studied by numerical analysis based on the plane wave pseudopotential method within the density functional theory and the local density approximation. To model the alloys,16-atom supercells with the 2 × 2 × 2 dimensions are used and the dependency of the lattice parameter, bulk modulus,electronic structure, energy band gap, and optical bowing on the concentration x are analyzed. The results indicate that the ternary Tl_xGa_(1-x) As alloys have an average band gap bowing parameter of 4.48 eV for semiconductor alloys and 2.412 eV for semimetals. It is found that the band gap bowing strongly depends on composition and alloying a small Tl content with GaAs produces important modifications in the band structures of the alloys.     

Bulk electronic structure of metals resolved with scanning tunneling microscopy

We demonstrate that bulk band structure can have a strong influence in scanning tunneling microscopy measurements by resolving electronic interference patterns associated with scattering phenomena of bulk states at a metal surface and reconstructing the bulk band topology. Our data reveal that bulk information can be detected because states at the edge of the surface-projected bulk band have a predominant role on the scattering patterns. With the aid of density functional calculations, we associate this effect with an intrinsic increase in the projected density of states of edge states. This enhancement is characteristic of the three-dimensional bulk band curvature, a phenomenon analog to a van Hove singularity.     

MgxZn1-xO结构性质

采用第一性原理计算模拟了不同组分的Mg_xZn_1-xO半导体混晶的晶格常数、总能、结构,以及禁带宽度的变化。计算结果显示,随着Mg组分的增加,晶格常数逐渐减小,晶体逐渐偏离纤锌矿结构。对各种不同的Mg原子排列情况进行比较认为,Mg_xZn_1-xO的结构随组分x的增大,发生从纤锌矿到岩盐矿的结构相变的可能性高于发生相分离。另一方面,禁带宽度随组分增大主要由价带顶的移动所致。进一步分析Mg原子各种电子态对价带的影响表明,Mg对价带顶附近能带的贡献依次来自p、d、s态电子。随着组分x的增加,p态电子在价带顶附近的密度明显提高,说明sp轨道杂化不但对晶体的几何结构产生影响,而且对其电子结构也起重要作用。     

Electronic band transformation from indirect gap to direct gap in Si-H compound

The electronic band structures of periodic models for Si-H compounds are investigated by the density functional theory.Our results show that the Si-H compound changes from indirect-gap semiconductor to direct-gap semiconductor with the increase of H content.The density of states,the partial density of states and the atomic charge population are examined in detail to explore the origin of this phenomenon.It is found that the Si-Si bonds are affected by H atoms,which results in the electronic band transformation from indirect gap to direct gap.This is confirmed by the nearest neighbour semi-empirical tight-binding (TB) theory.     

Pseudostructural disorder in metallic solid solutions: A study of Ag−Cd and Ag−Mg random alloys

Summary We have investigated some Ag−Cd and Ag−Mg alloys within the KKR-CPA framework in order to give insights on their electronic properties. Notwithstanding Cd and Mg have different electronic configurations it appears that their effect on the pure Ag is quite the same. In fact measurements on their optical properties and Fermi surface indicate that most of the spectra and Fermi surface parameters are comparable. In the meantime it also appears that they cannot be classified as rigid band alloys. From the results we obtain it is possible to give sensible explanations to this peculiar behaviour in terms of the angularmomentum channels of the coherent scattering amplitude obtained within the KKR-CPA theory, the main conclusion being thats- andp-like states remain essentially free-electron-like, whiled-like states are very much perturbed by the alloying. The authors of this paper have agreed to not receive the proofs for correction. Work sponsored also by CRRN/SM.     

“Thermalization gap” excitation photoluminescence and optical absorption in amorphous silicon-hydrogen alloys

We report the photoluminescence spectra of amorphous silicon-hydrogen alloys excited by 1.68 eV to 2.07 eV photons. The spectrum excited by 1.68 eV photons is dramatically shifted to the red, which we interpret in terms of holes photoexcited above a “thermalization gap.” In an attempt to be quantitative, we construct a simple model for the photoluminescence process which gives results consistent with our data and a “thermalization gap” of approximately 1.60 eV. These results further our understanding of the electronic states and the photoluminescence process in this material. We extend this model to calculate the optical absorption of this material and find the calculation in good agreement with experimental data, giving us an estimate of the valence band density of states in the band gap.     

位置涨落对DNA分子电子结构的影响

在紧束缚模型基础上，研究了位置涨落对碱基对周期排列的有序DNA分子的能带结构和电子态的影响，并分析了DNA分子的导电性.计算发现：随涨落的增强，带隙变小，同时，电子态倾向于局域化.室温下DNA分子的导带底电子态将呈现出较强的局域行为，因此，即使对有序排列的DNA分子，带输运理论在室温下也可能不再适用. 关键词： DNA 涨落 带隙 电子态     

First principles lattice dynamical calculation of semiboride Be2B and its ternary alloys XBeB (X=Na, Mg, Al)

We present results of first principles total energy calculations of the structure, electronic and lattice dynamics for beryllium semiboride and its three ternary alloys using generalized gradient and local density approximations under the framework of density functional theory. The generalized gradient approximation is used for all compounds except MgBeB using the Perdew-Burke-Ernzehorf exchange correlation functional while local density approximations use the Perdew-Zunger ultrasoft exchange correlation functional. The calculated ground state structural parameters are in good agreement with those of experimental and previous theoretical studies. The electronic band structure calculations show that Be₂B may transform to a semiconductor after Al substitution. A linear response approach to density functional theory is used to calculate phonon dispersion curves and vibrational density of states. The phonon dispersion curves of Be₂B and AlBeB are positive indicating a dynamical stablility of the structure for these compounds. The phonon dispersion curves of NaBeB and MgBeB show the imaginary phonons throughout the Brillouin zone, which confirms dynamical instability as indicated in band structures for these alloys. We also present the partial phonon density of states for different species of Be₂B and AlBeB to bring out the details of the participation of different atoms in the total phonon density of state, particularly the role played by Al atom. The first time calculated phonon properties are clearly able to bring out the significant effect of isoelectronic substitution in Be₂B.     

嵌入锂原子的zigzag型单壁碳纳米管的电子传导特性

运用基于第一性原理的密度泛函理论（DFT）的非平衡格林函数（NEGF）方法对Li原子嵌入后的zigzag型单壁碳纳米管(SWCNT)的电子输运性质进行了研究.在构建和优化了Li原子嵌入的zigzag型单壁碳纳米管的电子输运模型后,研究了该系统的电子传输概率、能态密度、电子透射谱,还研究了电子能量和偏置电压设置与变化对其电子输运特性的影响.结果显示zigzag型单壁碳纳米管嵌入Li原子后,电子输运特性发生了较大变化,具有电子输运拓宽效应和量子台阶复苏效应. 关键词： Li原子 碳纳米管 电子输运 拓宽效应