固体氢在极端压强下的超导性能

氢元素在常压下具有最简单的晶体结构和物理性质。随着压强增加,氢单质发生相变,由绝缘体转变为金属,被称为金属氢。数值模拟表明,金属氢具有高温超导电性,因此,金属氢研究也被称为高压物理领域的“圣杯”课题。利用基于密度泛函理论的第一性原理计算方法,对固体氢在极端高压(0.5～5.0 TPa)下的结构和超导电性开展了系统研究。研究结果表明：固体氢的高压相变序列为I4₁/amd→oC12→cI16;对于同一种结构,随着压强增加,电声耦合系数减小,费米面处电子态密度减小,特征振动频率增加,超导转变温度发生小幅变化;在2.0 TPa压强下,固体氢的超导转变温度高达418 K(库伦赝势经验值μ^*=0.10)。研究工作将为金属氢及其超导电性的后续理论和实验研究提供参考。     

金属氢高温超导电性

本文利用晶体的平均电子半径r_s、离子质量M和声速v_j等较少参量表示Z价金属的有效声子谱α²F(ω)、电声子耦合常数λ和谱面积λ/2〈ω〉,并用Dynes的T_c公式,求得了金属氢、铅和铌的超导临界温度。计算表明,在零压下金属氢的λ=2.55,T_c=162K。 关键词：     

非过渡金属非晶态超导电性的研究

本文中分析了非过渡金属非晶态超导体的超导参量、声子谱参量与霍耳系数之间的经验关系。研究了非晶态超导体的T_c,并得出,声子谱的软化所导致的T_c的提高幅度与电-声子耦合常数λ的提高幅度成线性关系;声子谱的高频截止频率愈高,其T_c也愈高。讨论了利用声子谱的软化虽然能大幅度地提高T_c值,但要获得包括金属Be在内的非过渡金属的高T_c非晶态超导体的希望是渺茫的。还讨论了非晶态超导体的上临界场H_c2和能隙2Δ₀所表现出的强耦合效应等问题。 关键词：     

氢化锆(ZrH_(1.7))和钯氢(PdH_(0.7))光学声子的温度效应

在本院重水堆旁的铍过滤探测器中子非弹性散射谱仪上,对氢化锆(ZrH_(1.7))(含碳0.2％)和钯氢(PdH_(0.7))两种金属氢化物在室温和低温(97K)两种温度下,分别测定了光学声子能谱。结果表明:氢化锆的光学声子能级是等间距的,能级宽度基本上不随温度变化,即光学声子的非谐性是微弱的,较好地遵从爱因斯坦的谐振模型;而钯氢的第二个光学声子能级间距大于第一个能级间距约8meV,并且光学声子能级的宽度从室温下的38meV变化到低温(97K)下的20meV,这表明对钯氢的超导性起决定作用的光学声子,存在较明显的非谐性。     

氢化锆(ZrH1.7)和钯氢(PdH0.7)光学声子的温度效应

在本院重水堆旁的铍过滤探测器中子非弹性散射谱仪上,对氢化锆(ZrH_1.7)(含碳0.2％)和钯氢(PdH_0.7)两种金属氢化物在室温和低温(97K)两种温度下,分别测定了光学声子能谱。结果表明:氢化锆的光学声子能级是等间距的,能级宽度基本上不随温度变化,即光学声子的非谐性是微弱的,较好地遵从爱因斯坦的谐振模型;而钯氢的第二个光学声子能级间距大于第一个能级间距约8meV,并且光学声子能级的宽度从室温下的38meV变化到低温(97K)下的20meV,这表明对钯氢的超导性起决定作用的光学声子,存在较明显的非谐性。 关键词：     

石墨烯低温热膨胀和声子弛豫时间随温度的变化规律

考虑到原子非简谐振动和电子-声子相互作用,用固体物理理论和方法研究了石墨烯格林艾森参量和低温热膨胀系数以及声子弛豫时间随温度的变化规律,探讨了原子非简谐振动项对它们的影响.结果表明:1)在低于室温的温度范围内,石墨烯的热膨胀系数为负值,随着温度的升高,其热膨胀系数的绝对值单调增加,室温热膨胀系数为-3.64×10~(-6)K~(-1);2)简谐近似下的格林艾森参量为零.考虑到非简谐项后,格林艾森参量在1.40-1.42之间并随温度升高而缓慢增大,几乎成线性关系,第二非简谐项对格林艾森参量的影响小于第一非简谐项;3)石墨烯声子弛豫时间随着温度的升高而减小,其中,温度很低(T10 K)时变化很快,此后变化很慢,当温度不太低(T300 K)时,声子弛豫时间与温度几乎成反比关系.     

n-SiC拉曼散射光谱的温度特性

测量了采用离子注入法得到掺N的n-SiC晶体从100—450 K的拉曼光谱. 研究了SiC一级拉曼谱、电子拉曼散射谱及二级拉曼谱的温度效应. 实验结果表明,大部分SiC一级拉曼峰会随温度升高向低波数方向移动,但声学模红移(峰值位置向低频方向移动)的幅度较光学模小. 重掺杂4H-SiC的纵光学声子等离子体激元耦合(LOPC)模频率随温度升高表现出先蓝移(峰值位置向高频方向移动)后红移的变化趋势,表明LOPC模的温度特性不仅会受到非简谐效应的影响,还与实际已离化杂质浓度有关. 电子拉曼散射峰线宽随温度升高而增 关键词： 碳化硅 温度 纵光学声子等离子体激元耦合模 电子拉曼散射     

纳米晶锐钛矿相TiO2的非简谐效应和声子局域

对晶粒尺寸为194,86和56nm的纳米晶锐钛矿相TiO₂,进行了从83到723K的变温拉曼散射测量,并对E_g(1)模式进行了详细研究.根据非简谐效应和声子局域模型,对E_g(1)拉曼峰进行了拟合与计算.结果表明,以上三种纳米晶粒的晶格振动机理,在本质上是相同的.三声子过程对频率蓝移起主要作用.为了得到很好的拟合,需要同时考虑三声子和四声子过程.随着温度的升高,四声子过程增强,并对三声子过程起抵消作用.与非简谐衰减相关的声子寿命随着晶粒 关键词： 2')" href="#">纳米晶TiO₂ 拉曼散射 非简谐耦合 声子局域     

表面和界面对声子谱的影响

运用线性系统的无穷级微扰论研究了表面和多层(AB)界面系统的声子态。结果表明,多层界面系统的声子谱发生软化或硬化(相对于原来的A或B系统)。这些软化或硬化效应可用来提高超导临界温度。     

一维分子链中激子与声子的相互作用和呼吸子解

运用连续极限近似，求解声子与激子相互作用的运动方程，得到了简谐分子链和 非简谐分子链中晶格振动的孤子解，在考虑三次非简谐势的情况下，一维分子链晶格振动具 有扭结孤子解，在考虑具有四次非简谐势的情况下，得到一维分子链晶格振动具有呼吸子解 . 关键词： 一维分子链 激子 声子 孤子 呼吸子 非线性效应     

Ground-state structures of atomic metallic hydrogen

Ab initio random structure searching using density functional theory is used to determine the ground-state structures of atomic metallic hydrogen from 500 GPa to 5 TPa. Including proton zero-point motion within the harmonic approximation, we estimate that molecular hydrogen dissociates into a monatomic body-centered tetragonal structure near 500 GPa (r(s)=1.23) that remains stable to 1 TPa (r(s)=1.11). At higher pressures, hydrogen stabilizes in an …ABCABC… planar structure that is similar to the ground state of lithium, but with a different stacking sequence. With increasing pressure, this structure compresses to the face-centered cubic lattice near 3.5 TPa (r(s)=0.92).     

Reconstruction of bands in metallic hydrogen

The generalized theory of normal properties of a metal for the case of the properties of the electronic band of electron–phonon systems with a variable electron density of states is used to study the normal phase of metallic hydrogen at a pressure of 500 GPa and a temperature of 200 K. We calculated the frequency dependence of the real ReΣ(ω) and imaginary ImΣ(ω) parts of the self-energy part of the electron Green’s function Σ(ω), as well as the electron density of states N(ε) of the stable phase of metallic hydrogen with the I41/amd symmetry at a pressure of 500 GPa, renormalized by the strong electron–phonon coupling. It is found that the electron conduction band of the I41/amd phase of metallic hydrogen undergoes insignificant reconstruction near the Fermi level because of the renormalization by the electron–phonon coupling.     

Ab initio description of high-temperature superconductivity in dense molecular hydrogen

We present a first-principles study of the electron-phonon interaction and the prediction of the superconducting critical temperature in molecular metallic hydrogen. Our study is able to single out the features which drive the system towards superconductivity: mainly, a rich and complex Fermi surface and strongly coupled phonon modes driving the intra- or intermolecular charge transfer. We demonstrate that in this simple system, a very high superconducting critical temperature can be reached via electron-phonon and Coulomb electron-electron interactions.     

Metallic hydrogen with a strong electron–phonon coupling at a pressure of 300–500 GPa

Atomic metallic hydrogen, which has a lattice with the FDDD unit cell symmetry, has been shown to be a stable phase at a hydrostatic pressure of 350–500 GPa. The found structure has a phonon spectrum which is stable with respect to decay. The structural, electronic, phonon, etc., characteristics of normal metallic phases of hydrogen at a pressure of 350–500 GPa have been ab initio calculated.     

Ab initio prediction of superconductivity in molecular metallic hydrogen under high pressure

We present a first ab initio investigation of the electron-phonon coupling (EPC) of molecular metallic hydrogen with a Cmca structure based on the linear-response approach. This molecular metallic hydrogen with overlapping bands has an elastic instability at lower pressures (<300 GPa), but stabilizes dynamically under further compression as indicated by the absence of phonon softening, thus supporting the choice of Cmca structure as a good candidate for metallic hydrogen. Within the conventional BCS theory, the predicted critical temperature T_c is 107 K at 347 GPa, so indicating good candidacy for a high temperature superconductor. With increasing pressure, interestingly, the EPC parameter λ, hence, T_c increases, resulting from the increased electronic density of states at the Fermi level and EPC matrix element 〈I²〉, in spite of an enhanced average phonon frequency 〈ω²〉.     

Thermal expansion and lattice dynamics under pressure of ZnS,ZnSe and ZnTe

The thermal expansion against temperature of ZnS, ZnSe and ZnTe is studied theoretically using the experimental pressure dependence of elastic stiffness constants and phonon frequencies. The mode Grüneisen parameters obtained from the high pressure effect on the one- and two- phonon Raman spectra at the metallic transition pressure by Weinstein are used originally, but do not reproduce the experimental linear expansion coefficient at high temperatures. The contributions from optical modes with large phonon frequency are important to the thermal expansion at high temperatures, and a set of mode Grüneisen parameters, which bring good agreement with the observed linear expansion coefficient not only at low temperatures, but also at high temperatures, are obtained. Then, the phonon dispersion curves of ZnS, ZnSe and ZnTe at their metallic transition pressures are quantitatively shown.     

Persistence and eventual demise of oxygen molecules at terapascal pressures

Computational searches for structures of solid oxygen under high pressures in the multi-TPa range are carried out using density-functional-theory methods. We find that molecular oxygen persists to about 1.9 TPa at which it transforms into a semiconducting square-spiral-like polymeric structure (I4(1)/acd) with a band gap of ~3.0 eV. Solid oxygen forms a metallic zigzag chainlike structure (Cmcm) at about 3.0 TPa, but the chains in each layer gradually merge as the pressure is increased and a structure of Fmmm symmetry forms at about 9.3 TPa in which each atom has four nearest neighbors. The superconducting properties of molecular oxygen do not vary much with compression, although the structure becomes more symmetric. The electronic properties of oxygen have a complex evolution with pressure, swapping between insulating, semiconducting, and metallic.     

高温高压下钼的结构稳定性研究

以钼为代表的一系列过渡金属,在高温高压的相变及结构稳定性研究是实验和理论研究的热点.钼在常温常压下是bcc结构,但是在高温高压下可能的相结构一直未能确定.本文首先预测了几种高压下的结构,并计算了其自由能及力学性质.针对可能的hcp结构,我们通过新近发展的自洽晶格动力学方法,充分考虑声子间相互作用,成功获得了hcp结构高温高压声子色散曲线,结果表明hcp相在热力学及动力学上都是能够稳定存在的结构,是一种可能的高压相.     

Stable structure of metallic hydrogen at a pressure of 500 GPa

The structural, electron, phonon, and other characteristics of the metallic normal phase of hydrogen at a pressure of 500 GPa are calculated by an ab initio mathematical simulation. It is shown that metallic hydrogen having a lattice with the I41/amd symmetry is a stable phase at a high hydrostatic compression pressure. The resulting structure has the spectrum of phonons stable with respect to the decay.     

Equation of state and thermodynamics of fcc transition metals: A pseudopotential approach

A simple pseudopotential model is used for the calculation of the phonon spectra at the equilibrium volume and under pressure. The model is based on the secondorder perturbation theory with the local pseudopotential acting on thes electrons while thed electrons contribution is simulated by the repulsive Born-Mayer interatomic potential. Pressure influence on the lattice properties was studied for small compressions (mode Grüneisen parameters) as well as for ultrahigh pressure (equation of state up to 1 TPa). Results of the lattice dynamics calculations were used for determining temperature dependence of the lattice heat capacity and of the macroscopic Grüneisen parameter. The Kohn anomaly at the small wave vectors obtained previously in palladium, platinum and rhodium affects strongly the temperature dependence at low temperature.