Surface resistance measurements at 337 GHz

A high Q quasioptical hemispherical resonator, capable of making measurements on samples as small as 5 mm in diameter, was used to make surface resistance measurements at 337 GHz on samples of Al, Au, Mo, and Cu. Results for A1 agree with the low frequency approximation, the other metals are some what higher.     

Effects of intersubband coupling on Friedel oscillations in quasi-two-dimensional electron systems

We have studied the effect of screening on an ionized impurity and Freidel oscillations in a quasi-two-dimensional (Q2D) electron system in which multisubbands are occupied. The screening effects of the Q2D electron gas are investigated within the random-phase approximation. We show that in a quantum well in which two subbands are occupied, the intersubband coupling significantly deepens the first minimum in the Friedel oscillation.     

Calculation of the Gluon Distribution Function Using Alternative Method for the Proton Structure Function

A calculation of the proton structure function F2(x,Q2) is reported with an approximation method that relates the reduced cross section derivative and the F2(x, Q2) scaling violation at low x by using quadratic form for the structure function. This quadratic form approximation method can be used to determine the structure function F2 (x, Q2)from the HERA reduced cross section data taken at low x. This new approach can determine the structure functions F2(x,Q2) with reasonable precision even for low x values which have not been investigated. We observe that the Q2 dependence is quadratic over the full kinematic covered range. To test the validity of our new determined structure functions, wefind the gluon distribution function in the leading order approximation with our new calculation for the structure functions and compare them with the QCD parton distribution functions.     

de Haas van Alphen (dHvA) effect in two-dimensional (2D) conductors: susceptibility oscillations

A new scheme for analyzing the de Haas van Alphen (dHvA) effect in nearly two dimensional (2D) metals (i.e. with nearly cylindrical Fermi surface) is presented. The envelope of the magnetic susceptibility oscillations is calculated in the entire range of magnetic fields and temperatures. The resulting envelope function is found to be proportional to a universal function of the dimensionless parameter Q=hω_c/k _B T. The upper (i.e. paramagnetic) branch of the susceptibility envelope has a maximum at a certain Q = 5.45. This universal value may be useful for determining the effective cyclotron mass and the Fermi energy of nearly 2D metals. A simple relation between magnetization oscillations amplitude and calculated susceptibility amplitudes is derived. The corresponding limiting formulae for the magnetization oscillations envelope are found to match smoothly around the value X = 2π²/Q?2 of the Lifshitz-Kosevich (LK) smearing parameter. The influence of Fermi surface sheets with open orbits on magneto-quantum oscillations is considered. Triangle-like rather than saw-tooth-like oscillations at ultralow temperatures are obtained and substantially diminished magnetization and susceptibility amplitudes are calculated. This suggests the possibility of estimating the band structure parameters of Fermi surface sheets from magneto-quantum oscillations measurements.     

Fermi surface of the noble metals

We report calculations of extremal areas of four Fermi surface (FS) orbits of the noble metals using the linear muffin tin orbital method in the atomic sphere approximation. Our calculations indicate that thel = 3 potential parameters and increase in the number of k-points in the Brillouin zone (BZ) summation from 240 to 916 have no significant effect on the FS. All calculations were performed self-consistently including up tol = 2 potential parameters and with 240 k points in the BZ summation. Calculations were performed with the exchange, correlation potentials (XCP) of Barth-Hedin, Barth-Hedin modified by Janak, SlaterX _α, and the Vosko-Wilk-Nussair. Results compared with other theoretical calculations indicate that none of the above XC potentials give an accurate representation of the FS for all the noble metals. We feel that the inclusion of the non-locality of XCP may give a better account of the FS geometry.     

Si(001)表面硅氧团簇原子与电子结构的第一性原理研究

在周期性边界条件下的k空间中,采用基于密度泛函理论的第一性原理广义梯度近似方法,对建立的规则对称型结构（A）、周期性非对称型结构（B）、周期性非对称型结构（C）、不规则型结构（D）四种可能的Si（001）表面硅氧团簇的结构模型进行了优化计算.结果表明优化后的表面结构呈无定形状,并且优化后的B,C,D三种模型的表面结构具有类似SiO₂的四面体结构的几何特征.此外,通过电子局域函数图以及Mulliken布居分析发现硅氧团簇中的Si—O键既有明显的离子键成分,也有一定的共价键成分. 关键词： Si（001）表面 硅氧团簇 密度泛函理论 第一性原理     

Extension of the local curvature approximation to third order and improved tilt invariance

The second-order local curvature approximation (LCA2) is a theory of rough surface scattering that reproduces fundamental low and high frequency limits in a tilted frame of reference. Although the existing LCA2 model provides agreement with the first order small perturbation method up to the first order in surface tilt, results reported in this paper produce a new formulation of the model that achieves consistency with perturbation theory to first order in surface height and arbitrary order in surface tilt. In addition, extension of the modified LCA to third order is presented, and allows the theory to match the second-order small perturbation method to arbitrary order in surface tilt. Crucial to the development of the theory are a set of identities involving relationships among the small perturbation method (i.e. low frequency) and Kirchhoff approximation (i.e. high frequency) kernels; a set of new identities obtained in our derivations is also presented. Sample results involving 3D electromagnetic scattering from penetrable rough surfaces, as well as 2D scattering from Dirichlet sinusoidal gratings, are provided to compare the new results with the existing LCA2 model and with other rough surface scattering theories.     

Collective modes of a quasi-two-dimensional Bose condensate in large gas parameter regime

We have theoretically studied the collective modes of a quasi-two-dimensional (Q2D) Bose condensate in the large gas parameter regime by using a formalism which treats the interaction energy beyond the mean-field approximation. The results show that incorporation of this higher order term leads to significant modifications in the mode frequencies.      

Pressure–temperature dependence of thermodynamic properties of rutile (TiO2): A first-principles study

Ab-initio calculations of thermal properties of rutile (TiO₂) have been performed by using the projector augmented-wave (PAW) method within the generalized gradient approximation (GGA). Both pressure- and temperature-dependent thermodynamic properties such as the bulk modulus, thermal expansion, thermal expansion coefficient, heat capacity at constant volume and constant pressure were calculated using two different models based on the quasiharmonic approximation (QHA): the Debye–Slater and Debye–Grüneisen model with Dugdale–MacDonald (DM) approximation. Also, the empirical energy corrections were applied to the results to correct the systematic errors introduced by the functional. It is found that the Debye–Grüneisen model provides more accurate estimates than the Debye-Slater models, especially after empirical energy correction.     

Angle-resolved mapping of the fermi velocity in a quasi-two-dimensional organic conductor

We demonstrate a new method for determining the Fermi velocity in quasi-two-dimensional (Q2D) conductors. Application of a magnetic field parallel to the conducting layers results in periodic open orbit quasiparticle trajectories along the Q2D Fermi surface. Averaging of this motion over the Fermi surface leads to a resonance in the interlayer microwave conductivity. The resonance frequency is simply related to the extremal value of the Fermi velocity perpendicular to the applied field. Thus, angle dependent microwave studies enable a complete mapping of the in-plane Fermi velocity. We illustrate the applicability of this method for the highly 2D organic conductor kappa-(BEDT-TTF)2I3.     

Melting curves of FCC-metals by cell-theory

The cell model is developed to account for many body interaction effects, as occurring in the embedded atom method (EAM) potentials, and crystal lattice features to determine the free energy of FCC metals. The well known smearing approximation, which is generally used in conjunction with pair potentials, is also developed for EAM potentials. The free energy so obtained is used to determine melting curves of FCC metals. For this purpose, the liquid phase free energy is calculated using the corrected rigid spheres model. The advantage of our scheme, which is verified with data on Lennard-Jones solids, is that both free energies are based on the same interaction potential. Results match well with the available experimental/theoretical data for Al and Cu. A good agreement is also found for the transition metals, Ni and Pt, for which molecular dynamics as well as theories like Lindemann's law do not give accurate results. It is also found that smearing approximation, which neglects interactions beyond nearest neighbors, also provides good estimates for free energy if many body effects are accounted with EAM potential.     

Extension of the local curvature approximation to third order and improved tilt invariance

The second-order local curvature approximation (LCA2) is a theory of rough surface scattering that reproduces fundamental low and high frequency limits in a tilted frame of reference. Although the existing LCA2 model provides agreement with the first order small perturbation method up to the first order in surface tilt, results reported in this paper produce a new formulation of the model that achieves consistency with perturbation theory to first order in surface height and arbitrary order in surface tilt. In addition, extension of the modified LCA to third order is presented, and allows the theory to match the second-order small perturbation method to arbitrary order in surface tilt. Crucial to the development of the theory are a set of identities involving relationships among the small perturbation method (i.e. low frequency) and Kirchhoff approximation (i.e. high frequency) kernels; a set of new identities obtained in our derivations is also presented. Sample results involving 3D electromagnetic scattering from penetrable rough surfaces, as well as 2D scattering from Dirichlet sinusoidal gratings, are provided to compare the new results with the existing LCA2 model and with other rough surface scattering theories.     

Study of some surface properties using a simple gradient expansion of the kinetic energy density functional

Summary Reasonable surface energies and very accurate surface dipole barrier and work function for a semi-infinite jellium are calculated from a simple model of the density. The model was proposed by Smith and contains one universal parameter. In the Kohn-Sham energy functional, the kinetic energy is approximated by its simple gradient expansion including a fourth-order term. The exchange and correlation are treated within the local-density approximation. Using the simple gradient, the energy is minimized with respect to the universal parameter of the density. The parameter which minimizes the energy is used to calculate the surface dipole barrier and the work function. A comparison was made with the Lang and Kohn results and with the Ma and Sahni results.     

掺杂对金属-MoS_2界面性质调制的第一性原理研究

采用基于密度泛函理论的第一性原理赝势平面波方法,计算了卤族元素掺杂对金属-MoS_2界面性质的影响,包括缺陷形成能、电子能带结构、差分电荷密度以及电荷布居分布.计算结果表明:卤族元素原子倾向于占据单层MoS_2表面的S原子位置;对于单层MoS_2而言,卤族元素的掺杂将在禁带中引入杂质能级以及导致费米能级位置的移动.对于金属-MoS_2界面体系,结合Schottky-Mott模型,证明了卤族元素的掺杂可以有效地调制金属-MoS_2界面间的肖特基势垒高度.发现F和Cl原子的掺杂将会降低体系的肖特基势垒高度.相比之下,Br和I原子的掺杂却增大了体系的肖特基势垒高度.通过差分电荷密度和布居分布的分析,阐明了肖特基势垒高度的被调制是因为电荷转移形成的界面偶极矩的作用导致.研究结果解释了相关实验现象,并给二维材料的器件化应用提供了调节手段.     

The PNO–MP2 gradient and its application to molecular geometry optimisations

A preliminary implementation of a gradient for MP2 based on the pair natural orbital approximation (PNO–MP2) is presented. The accuracy of the PNO approximation for geometries is investigated by comparing bond lengths and bond angles of the PNO–MP2 structures with results from canonical MP2. Special emphasis is put on the optimisation of weakly bound complexes, such as differently sized water clusters. It is found that the error introduced by the PNO approximation is already for moderate PNO thresholds negligible compared to the inherent error of MP2. However, too loose PNO thresholds lead to convergence difficulties in geometry optimisations. This is observed in particular for floppy groups as, for example, methyl groups with low rotational barriers. Compared to optimisations with canonical MP2, the convergence thresholds have to be mainly energy and less coordinate based to comply with the slight roughness of the potential energy surface which is introduced by the PNO selection.     

A comparison of density-functional-theory and coupled-cluster frequency-dependent polarizabilities and hyperpolarizabilities

The frequency-dependent polarizabilities and hyperpolarizabilities of HF, CO, H₂O and para-nitroaniline calculated by density-functional theory are compared with accurate coupled-cluster results. Whereas the local-density approximation and the generalized gradient approximation (BLYP) perform very similarly and overestimate polarizabilities and, in particular, the hyperpolarizabilities, hybrid density-functional theory (B3LYP) performs better and produces results similar to those obtained by coupled-cluster singles-and-doubles theory. Comparisons are also made for singlet excitation energies, calculated using linear response theory.     

3C-SiC高压相变的理论研究

基于GGA近似使用第一性原理方法对3C-SiC的ZB至NaCl相的高压相变过程进行了研究，得出中间过渡相的最高对称性为Imm2(而此前有研究认为是Cmm2和Pmm2)，激活焓计算值为0.647eV，与Catti等人的结果很接近.尽管如此，计算的相变压力为69GPa仍然比实验值100GPa小很多,可能是由于实验中的相转变具有较大的滞后性.对相变压力时两相的能带结构也作了计算和分析，可以得出相变过程除几何结构的重构之外还伴随着半导体—金属的电子转变，这对于实验上准确判断相变点有一定的指导意义. 关键词： 高压相变 第一性原理 3C-SiC 激活焓     

Calculation of electric hyperfine interaction parameters in solids

A theoretical approach for the calculation of hyperfine parameters in solids from first principles is presented. These calculations are based on the full potential linearized-augmented-plane-wave (LAPW) band structure method, which is currently one of the most accurate schemes to determine the electronic structure in ordered solids. Exchange and correlation is treated within density functional theory using the generalized gradient approximation. Once the electron density is calculated self-consistently with high accuracy, quantities like electric field gradients (EFG), isomer shifts or hyperfine fields can easily be obtained from this density without further approximations. Using this approach we have studied various systems including metals, insulators, ionic compounds or the highT _c superconductors. In general we find good agreement between theory and experiment, which proves that our method is very accurate. Having these results in mind we are confident that this method is accurate enough to determine the value of the nuclear quadrupole momentQ, provided experimental measurements of the quadrupole coupling constant are available. This procedure is demonstrated forQ of⁷⁷Se and¹⁰⁰Rh, two nuclei recently used in PAC measurements. An extensive study of EFGs at Fe sites in various Fe-compounds has been performed leading to a very reliable quadrupole moment ofQ(⁵⁷Fe)=0.16 b, a value twice as large as that deduced from recent HF calculations but back to older estimates.     

On the lattice Boltzmann method for phonon transport

The lattice Boltzmann method is a discrete representation of the Boltzmann transport equation that has been employed for modeling transport of particles of different nature. In the present work, we describe the lattice Boltzmann methodology and implementation techniques for the phonon transport modeling in crystalline materials. We show that some phonon physical properties, e.g., mean free path and group velocity, should be corrected to their effective values for one- and two-dimensional simulations, if one uses the isotropic approximation. We find that use of the D2Q9 lattice for phonon transport leads to erroneous results in transient ballistic simulations, and the D2Q7 lattice should be employed for two-dimensional simulations. Furthermore, we show that at the ballistic regime, the effect of direction discretization becomes apparent in two dimensions, regardless of the lattice used. Numerical methodology, lattice structure, and implementation of initial and different boundary conditions for the D2Q7 lattice are discussed in detail.     

The narrow pulse approximation and long length scale determination in xenon gas diffusion NMR studies of model porous media

We report a systematic study of xenon gas diffusion NMR in simple model porous media, random packs of mono-sized glass beads, and focus on three specific areas peculiar to gas-phase diffusion. These topics are: (i) diffusion of spins on the order of the pore dimensions during the application of the diffusion encoding gradient pulses in a PGSE experiment (breakdown of the narrow pulse approximation and imperfect background gradient cancellation), (ii) the ability to derive long length scale structural information, and (iii) effects of finite sample size. We find that the time-dependent diffusion coefficient, D(t), of the imbibed xenon gas at short diffusion times in small beads is significantly affected by the gas pressure. In particular, as expected, we find smaller deviations between measured D(t) and theoretical predictions as the gas pressure is increased, resulting from reduced diffusion during the application of the gradient pulse. The deviations are then completely removed when water D(t) is observed in the same samples. The use of gas also allows us to probe D(t) over a wide range of length scales and observe the long time asymptotic limit which is proportional to the inverse tortuosity of the sample, as well as the diffusion distance where this limit takes effect (approximately 1-1.5 bead diameters). The Padé approximation can be used as a reference for expected xenon D(t) data between the short and the long time limits, allowing us to explore deviations from the expected behavior at intermediate times as a result of finite sample size effects. Finally, the application of the Padé interpolation between the long and the short time asymptotic limits yields a fitted length scale (the Padé length), which is found to be approximately 0.13b for all bead packs, where b is the bead diameter.