Hf-N体系的晶体结构预测和性质的第一性原理研究

为了寻找具有优异力学性能的新型超高温陶瓷材料, 结合进化算法和第一性原理, 系统研究了Hf-N二元体系所有稳定存在的化合物及其晶体结构. 除了实验已知的岩盐结构的HfN之外, 本文还找到了Hf₆N(R-3), Hf₃N(P6₃22), Hf₃N₂(R-3m), Hf₅N₆(C2/m)和Hf₃N₄(C2/m)五种新结构, 基于准简谐近似原理计算了这些稳定结构的声子谱以验证其动力学稳定性, 常温甚至更高温度下的吉布斯自由能以验证其高温热力学稳定性. 结果表明, 这些结构是动力学稳定的, 且在1500 K以下都是热力学稳定的. 同时, 本文还列出了在搜索过程中出现的空间对称性较高、能量较低的亚稳态结构, 包括Hf₂N(P4₂/mnm), Hf₄N₃(C2/m), Hf₆N₅(C2/m), Hf₄N₅(I4/m), Hf₃N₄(I-43d)和Hf₃N₄(Pnma). 之后计算了上述所有结构的力学性质(弹性常数、体模量、 剪切模量、 杨氏模量、硬度), 随着N 所占比例的增加, 硬度呈现的整体趋势是先增大后下降, 在Hf₅N₆处取得最大值, 为21 GPa. 其中Hf₃N₂和Hf₄N₅也展现出了较高的硬度, 都为19 GPa. 最后, 计算了这些结构的电子态密度和晶体轨道汉密尔顿分布, 从电子结构的角度分析了力学性能的成因. 研究结果显示, 较强的Hf-N共价键和较低的结构空位率是Hf₅N₆具有优异力学性能的主要原因.     

Acoustic phonon damping in cubic metals

Electron-phonon-induced linewidths of phonons are discussed in terms of near neighbor tight-binding parameters. Predictions are made of the anisotropy of the linewidth, and some selection rules are given for long-wavelength acoustic phonons.     

TATB晶体声子谱及比热容的第一性原理研究

利用第一性原理并结合vd W-DF2范德瓦耳斯力校正研究了TATB(C6H6O6N6)晶体声子谱及比热容.采用冷冻声子法计算了TATB晶体声子谱和声子态密度,发现在2.3 THz附近TATB声子态密度最大,证实了太赫兹光谱实验观察到的2.22 THz附近的强吸收峰.基于声子态密度研究了振动模式对比热容的贡献,分析结果表明,常温下0—27.5 THz频段振动模式贡献了比热容的93.7%.同时比较了升温过程中振动模式对比热容的贡献,指出TATB热分解的引发键是C—NO_2键断裂的可能性更大.     

Acoustic phonon engineering in coated cylindrical nanowires

We have theoretically investigated the effect of a coating made of the elastically dissimilar material on the acoustic phonon properties of semiconductor nanowires. It is shown that the acoustic impedance mismatch at the interface between the nanowire and the barrier coating affects dramatically the phonon spectra and group velocities in the nanowires. Coatings made of materials with a small sound velocity lead to compression of the phonon energy spectrum and strong reduction of the phonon group velocities. The coatings made of materials with a high sound velocity have opposite effect. Our calculations reveal substantial re-distribution of the elastic deformations in coated nanowires, which results in modification of the phonon transport properties, and corresponding changes in thermal and electrical conduction. We argue that tuning of the coated nanowire material parameters and the barrier layer thickness can be used for engineering the transport properties in such nanostructures.     

Localization of classical waves I: Acoustic waves

We consider classical acoustic waves in a medium described by a position dependent mass density (x). We assume that (x) is a reandom perturbation of a periodic function ₀(x) and that the periodic acoustic operator has a gap in the spectrum. We prove the existence of localized waves, i.e., finite energy solutions of the acoustic equations with the property that almost all of the wave's energy remains in a fixed bounded region of space at all times, with probability one. Localization of acoustic waves is a consequence of Anderson localization for the self-adjoint operators onL ²( ^d ). We prove that, in the random medium described by (x), the random operatorA exhibits Anderson localization inside the gap in the spectrum ofA ₀. This is shown even in situations when the gap is totally filled by the spectrum of the random opertor; we can prescribe random environments that ensure localization in almost the whole gap.This author was supported by the U.S. Air Force Grant F49620-94-1-0172.This author was supported in part by the NSF Grants DMS-9208029 and DMS-9500720.     

Smallest fullerene-like clusters in two-probe device junctions: first principle study

First principle calculations based on density functional theory are realised to investigate the electron transport of the smallest fullerene-like clusters as two-probe junction devices. The junction devices are constructed by mechanically controlled break junction techniques to ensure the maximum stability of the Be₂₀, B₂₀ and N₂₀ cluster molecular junctions. We investigate the density of states, transmission spectrum, molecular orbitals, current and differential conductance characteristics at discrete bias voltages to gain insight about the various transport phenomena occurring in these nano-junctions. The results show that B₂₀ molecule when stringed to gold electrodes works as an ideal nano-device similar to the pure C₂₀ device and is more symmetric in its characteristic nature. However, in N₂₀ molecular device, the conduction is negligible due to the higher atomic interactions within N₂₀ molecule, despite the fact that it is constructed with penta-valent atoms.     

A first principle study of hydrogenated graphdiyne

Based on recently synthesized two-dimensional graphdiyne, we have constructed several hydrogenated graphdiyne structures and studied their electronic structures and magnetic properties by first-principles calculations. Both direct and indirect band gap semiconductors are found in the nomagnetic hydrogenated configurations. Moreover, half semiconductors are found in the magnetic ground states of some hydrogenated graphdiyne structures we considered, although there is no transition metal element in the materials.     

Acoustic study of the ferroelastic phase transition in LiCsSO4 crystal

The paper reports on an acoustic study of the temperature dependences of the ultrasonic-wave velocity and attenuation in a LiCsSO₄ crystal within the 190–295 K temperature region, which includes the interval of the pseudoproper second-order ferroelastic phase transition (202 K). The velocity of the transverse xy acoustic mode is found to decrease by more than six times at the phase transition. The possibility of performing ultrasonic studies both in the region of the ferroelastic phase transition temperature and below it is demonstrated. The results are treated in terms of Landau’s theory. Waves not associated with the soft mode are shown to exhibit anomalies which are supposedly due to an intermediate phase, whose existence was suggested in a number of publications.     

Polaron transport in a long phonon waves approximation

One seeks to understand directly the smooth electron distribution functions long ago observed in semiconductors by Haynes and Westphal, and found to satisfy the Einstein relation for diffusion.A zero-order approximation to the distribution function analogous to Chandrashekhar's solution of the Brownian motion problem is established. This is done on the basis of the expression of Feynman et al., for the density matrix of the electron with phonon coordinates eliminated. Justification of the underlying approximation of expansion in long phonon waves, as well as a discussion of the relation of the scheme to the Boltzmann or rate equation approach, is given.     

Acoustic waves in random fields

The effect of space- and time-dependent random mass density, velocity, and pressure fields on frequencies and amplitudes of acoustic waves is considered by means of the analytical perturbative method. The analytical results, which are valid for weak fluctuations and long wavelength sound waves, reveal frequency and amplitude alteration, the effect of which depends on the type of random field. In particular, the effect of a random mass density field is to increase wave frequencies. Space-dependent random velocity and pressure fields reduce wave frequencies. While space-dependent random fields attenuate wave amplitudes, their time-dependent counterparts lead to wave amplification. In another example, sound waves that are trapped in the vertical direction but are free to propagate horizontally are affected by a space-dependent random mass density field. This effect depends on the direction along which the field is varying. A random field, which varies along the horizontal direction, does not couple vertically standing modes but increases their frequencies and attenuates amplitudes. These modes are coupled by a random field which depends on the vertical coordinate, but the dispersion relation remains the same as in the case of the deterministic medium.     

Acoustic phonon emission from a weakly coupled superlattice under vertical electron transport: observation of phonon resonance

We report measurements of acoustic phonon emission from a weakly coupled AlAs/GaAs superlattice (SL) under vertical electron transport. The phonons were detected using superconducting bolometers. A peak (resonance) was observed in emission parallel to the SL growth axis when the electrical energy drop per SL period matched the energy of the first SL mini-Brillouin zone-center phonon mode. This peak was mirrored by an increase of the differential conductance of the SL. These results are evidence for stimulated emission of terahertz phonons as previously predicted theoretically and suggest that such a SL may form the basis of a SASER (sound amplification by stimulated emission of radiation) device.     

Hybridization-mediated quasiparticle and phonon dynamics in single crystal cerium films

We report the ultrafast optical pump-probe spectroscopy measurements on the single-crystal cerium films. Our experimental results of temperature-dependent quasiparticle dynamics reveal development of the hybridization between localized f moments and conduction electrons, i.e., evolving from fluctuating hybridization to collective hybridization. Exotic phonon renormalization is discovered to appear at the emerging temperature(T^?) of fluctuating hybridization apart from its known presen...     

A study of solitary waves by He's semi-inverse variational principle

The dynamics of solitary waves in the presence of perturbation terms is studied in this paper with the aid of the semi-inverse variational principle. In this paper, shallow water waves as well as internal gravity waves in a density-stratified ocean are considered. These are respectively modeled by the Korteweg–de Vries equation as well as the compound Korteweg–de Vries equation. An analytical solution of the solitary wave is found in each case.     

Acoustic waves in a Cattaneo-Christov gas

A model is presented for an inviscid fluid using the recently proposed model for heat waves due to C. Christov. Christov's model generalizes the classical model of Cattaneo to the important case of a moving body. We here couple this to the equations of motion for a fluid. It is then shown that an acoustic wave will propagate together with a thermal wave. The theory allows for the possibility of a transverse wave in the heat flux. The wavespeeds are calculated exactly and one may fully determine the wave amplitudes.     

3C-SiC材料p型掺杂的第一性原理研究

采用基于第一性原理的密度泛函理论平面波超软赝势法,研究了SiC材料p型掺杂的晶体结构和电子结构性质,得到了优化后体系的结构参数,掺杂形成能,能带结构和电子态密度,计算得到掺杂B,Al,Ga在不同浓度下的禁带宽度.结果表明:随着掺杂B原子浓度的增大,禁带宽度随之减小;而随着掺杂Al,Ga原子浓度的增大,禁带宽度随之增大;在相同浓度下,掺杂Ga的禁带宽度大于掺杂Al,掺Al禁带宽度大于掺B. 关键词： SiC 电子结构 掺杂 第一性原理软件