铁基氟化物超导体SrFe_(1-x)Co_xAsF(x=0,0.125)声子特性的第一性原理计算研究

采用基于第一性原理的平面波赝势方法,计算了铁基氟化物及其钴掺杂超导体SrFe1-xCoxAsF(x=0,0.125)在四方非磁态与正交条纹反铁磁态下的声子谱(声子色散曲线、声子态密度)及电-声子耦合常数.计算发现:条纹反铁磁相互作用下的自旋-声子耦合效应强于电-声子耦合作用使声子谱的宽度减小;自旋效应使声子的有效质量增加导致条纹反铁磁态下Fe原子与As原子的耦合振动频率减小.另外,掺杂和自旋效应是提高电-声子耦合常数的两个有效方法,但计算所得超导转变温度远小于实验测量值,表明铁基超导电性非简单的电-声子耦合配对机理.     

利用单轴压强下的电阻变化研究铁基超导体中的向列涨落

铁基超导体中普遍存在着反铁磁、超导和向列相,因此研究向列相的性质及其与反铁磁、超导的关系对于理解铁基超导体的低能物理及高温超导电性具有非常重要的作用.所谓向列相是指电子态自发破缺了晶格的面内四重旋转对称性而形成的有序态,从而导致样品的某些物理性质出现了两重的各向异性.我们通过自主研发的单轴压强装置,可以在低温下原位改变压强,测量电阻的变化,从而得到向列极化率.本文介绍了我们利用该装置在最近几年研究铁基超导体的向列相和向列涨落所取得的一些成果,包括详细研究了BaFe_(2-x)Ni_xAs_2体系中的向列量子临界点及其量子临界涨落,并提出了基于向列涨落强弱调节的铁基超导体统一相图.这些结果表明,向列相及其涨落与反铁磁和超导均有很强的耦合,对于理解铁基超导体中磁性和超导电性非常关键.     

在铁基超导体中观察到绝缘体-超导体转变

铜氧化合物高温超导体的母体普遍认为是反铁磁的Mott绝缘体,超导电性的产生是通过掺杂引入载流子,压制反铁磁态导致的绝缘体-超导体转变而实现的。与铜氧化合物高温超导体不同,铁基超导体的母体虽然也大多具有反铁磁结构,但却表现为导电性较差的金属特性。因此,关于铁基超导体中电子关联的强弱以及Mott绝缘体图像是否仍然适用于铁基超导体,一直存在着争议。中国科学     

三元硅化物CaAlSi的电-声子耦合和超导电性研究

应用全势线性缀加平面波方法计算新超导体CaAlSi的电子能带结构,用带心冻结声子法计算了声子频率及电声子耦合常数,并讨论了它们的超导电性.考虑到Al,Si原子分布的无序性和完全等价性,我们采用了双层超格子原胞模型,并考虑了低频B1g1声子频率的非谐性效应.由此计算得到稳定的低频B1g1声子频率为110cm-1,对超导电性有较大的贡献的Cad态电子与B1g1振动模式间的电声子耦合常数为0.37.我们的结果与用虚晶近似的结果是一致的.并证明CaAlSi的超导电性可由中等耦合的BCS理论来解释.     

超导与自旋涨落

在常规超导体中,库珀对是由于电子与声子之间的相互作用而形成的.在此过程中,人们可以只考虑电子的电荷性质与声子之间的关联.然而在所谓的非常规超导体中,人们意识到一些其他类型的元激发也可能导致超导现象,而自旋涨落则可能是其中最重要的一种.在大多数非常规超导体中,都可以发现自旋涨落的身影.而在一些重要的体系中,包括铜基超导体、铁基超导体以及一些重费米子超导体体系等,可以确切地说,自旋涨落起到了关键的作用,尽管其相对应的超导机制仍然还不清楚.文章简单介绍了自旋涨落与超导电性之间的关联.     

铁基和镍基氧磷族化合物超导体研究

本文介绍了铁基超导体发展的重要进展,对铁基超导体的结构进行了分类与总结,通过最新的实验数据对铁基超导体中结构相变和自旋密度波与超导电性之间的关系进行了系统的分析与总结,并结合我们的实验结果与镍基超导体进行了对比,最后对铁基超导体的发展做一些展望.     

铁基超导体中的化学掺杂研究

目前已经发现的绝大部分铁基超导体都是通过化学掺杂而得到的。铁基超导体的母体一般在200 K以下经历自旋密度波(SDW)转变:即其基态是一类巡游电子反铁磁不良导体。通过适当的元素替代可以在FeAs层产生额外的电子、空穴、巡游性或化学压力,从而有效地抑制SDW序,实现超导电性。本文侧重作者所在小组的相关研究结果,将铁基超导体中的元素替代研究分为FeAs层外和FeAs层内掺杂两大类,依次介绍和评述两年来国际上对4种主要铁基化合物中的化学掺杂研究进展。     

铁基超导体中的化学掺杂研究

目前已经发现的绝大部分铁基超导体都是通过化学掺杂而得到的。铁基超导体的母体一般在200K以下经历自旋密度波（SDW）转变：即其基态是一类巡游电子反铁磁不良导体。通过适当的元素替代可以在FeAs层产生额外的电子、空穴、巡游性或化学压力,从而有效地抑制SDW序,实现超导电性。本文侧重作者所在小组的相关研究结果,将铁基超导体中的元素替代研究分为FeAs层外和FeAs层内掺杂两大类,依次介绍和评述两年来国际上对4种主要铁基化合物中的化学掺杂研究进展。     

铁砷超导体比热特征的理论和实验比较研究

以海森堡相互作用模型为基础,系统分析了铁砷超导体自旋密度波的反铁磁表现形态,计算了长波近似条件下的内能和比热等理论值,比较讨论了与实验结果的符合情况及其相应意义,表明自旋密度波理论在较低温度下基本能够描述铁砷超导体的有关特征.详细分析讨论了电子和声子在不同低温区对比热的贡献,与实验结果进行了比较.     

铁基超导体中的长程反铁磁序

文章回顾了用中子散射技术对铁基超导体中所存在的三维长程反铁磁序进行研究的进展.大多数铁基超导体母体的晶体结构在温度降低时都经历了从四方相变化到正交相或单斜相的结构相变.在此相变温度之下,自旋系统也从顺磁变化到三维长程反铁磁.在掺杂之后,结构相变和磁相变都被压制,而超导则最终出现.文章详细介绍了各种母体中的三维反铁磁结构及其自旋波频谱,并讨论了掺杂对反铁磁相变和晶格相变的影响.     

二维应变作用下超导薄膜LiFeAs的磁性和电子性质

基于密度泛函理论的第一性原理计算,研究了二维应变作用下LiFeAs超导薄膜的磁性结构、电子能带和态密度变化,分析了应变对其超导电性的作用.结果显示,对体系施加1%—6%的二维平面张、压应变均不改变其基态条形反铁磁性结构,费米面附近的电子态密度主要来自于Fe-3d轨道电子以及少量的As-4p电子.研究发现,与无应变情形相比,当施加压应变时,体系中Fe离子的反平行的电子自旋局域磁矩减小,薄膜反铁磁性受到抑制,费米面上电子态密度增加,超导电性来自于以反铁磁超交换耦合作用为媒介的空穴型费米面和电子型费米面间嵌套的Cooper电子对.而在张应变作用时,局域反铁磁性增强,费米面上电子态密度减小,金属性减弱,特别是张应变时费米面上空穴型能带消失, Cooper电子对出现概率显著降低,将抑制超导相变.     

Striped antiferromagnetic order and electronic properties of stoichiometric LiFeAs from first-principles calculations

We use state-of-the-arts first-principles method to investigate the structural, electronic, and magnetic properties of stoichiometric LiFeAs. We optimize fully all the structures, including lattice constants and internal position parameters, for different magnetic orders. We find the magnetic ground state by comparing the total energies among all the possible magnetic orders. Our calculated lattice constants and As internal position are in good agreement with experiment. The experimental fact that no magnetic phase transition has been observed at finite temperature can be attributed to the tiny inter-layer spin coupling. Our results show that stoichiometric LiFeAs has almost the same striped antiferromagnetic spin order as other FeAs-based parent compounds and tetragonal FeSe do, which may imply that all Fe-based superconductors have the same mechanism of superconductivity.     

The effect of zero-point spin wave motions on the hole propagation in the strongly correlated Hubbard model

The kinetic energy of holes doped in a two dimensional antiferromagnetic state is dicussed, taking into account the effect of zero-point spin wave motions. The lower band edge of the hole density of states is estimated from its lower order moments in the strong electron correlation limit. A relatively large narrowing of the density of states is obtained, nearly the same as that of the RVB case. Consequences of the result are discussed in connection with the relative stability between the antiferromagnetic state and the RVB state.     

Localized magnetics states in itinerant electron antiferromagnet

The influence of the itinerant electron antiferromagnetic state on the conditions for the existence or nonexistence of localized moments is investigated. Assuming a non-pertubed antiferromagnetic state, simple conditions are given for the occurence of a localized moment and the phase diagram is determined. The main result is that due to the modified density of states, in the antiferromagnetic phase the standard Anderson conditions are slightly modified even in the limit |E| ～ Δ.     

Elementary excitations of topologically disordered systems

We have examined the elementary excitation spectra of continuous random networks having only even rings or both even and odd rings. We have shown that odd rings introduce localized states and suppress the density of states near a spectral bound associated with sign alteration in the spatial dependence of the state. While this is a general conclusion, we show it explicitly only for the nearest-neighbor tight-binding s-band and related magnon and phonon models. In the latter case, phonon softening or phonon hardening can result. In the former case, we show that frustration leads to localized magnons.     

Controlling phonon squeezing and correlation via one- and two-phonon interference

When ultrafast laser pulse strikes the crystal with a van Hove singularity in the phonon density of states, it can create a pair of anti-correlated in wave-vector phonons. As a result, the atomic fluctuations in either position or momentum become squeezed in such a way that their size might fall below the vacuum level. The ultrafast pulses can also generate a biphonon state in which the constituent phonons are correlated and/or entangled. Here we show that via the interplay between one- and two-phonon interference the bound and squeezed two-phonon state in (110) oriented ZnTe single crystal can be manipulated.     

Hybrid density functional study on lattice vibration,thermodynamic properties,and chemical bonding of plutonium monocarbide

Hybrid density functional theory is employed to systematically investigate the structural,magnetic,vibrational,thermodynamic properties of plutonium monocarbide(Pu C and Pu C_(0.75)).For comparison,the results obtained by DFT,DFT + U are also given.For Pu C and Pu C_(0.75),Fock-0.25 hybrid functional gives the best lattice constants and predicts the correct ground states of antiferromagnetic(AFM) structure.The calculated phonon spectra suggest that Pu C and Pu C_(0.75) are dynamically stable.Values of the Helmholtz free energy ?F,internal energy ?E,entropy S,and constant-volume specific heat C_v of Pu C and Pu C_(0.75) are given.The results are in good agreement with available experimental or theoretical data.As for the chemical bonding nature,the difference charge densities,the partial densities of states and the Bader charge analysis suggest that the Pu–C bonds of Pu C and Pu C_(0.75) have a mixture of covalent character and ionic character.The effect of carbon vacancy on the chemical bonding is also discussed in detail.We expect that our study can provide some useful reference for further experimental research on the phonon density of states,thermodynamic properties of the plutonium monocarbide.     

Properties of nonadiabatic quantum fluctuations of the strongly coupled electron-phonon systems

A new variational-ansatz of states of electrons and phonons was proposed on the basis of the Holstein model in strongly coupled electron-phonon systems for studying the influence of nonadiabatic phonon fluctuation, arising from the motion and density fluctuation of electrons, on the properties of ground state, uncertainty relation, stability of polarons, charge density wave (CDW) and phonon staggered ordering. The new ansatz represents the correlation among the displacement and squeezing states of phonons and polaron’s state of electrons as well as the squeezing-antisqueezing effect. The correlation and squeezing-antisqueezing effect result in the decrease of ground state energy, enhancement of stability of the systems, increase of binding energy of the polarons, weakening of the growing speed of polaron narrowing of the electron band, increase of the charge density wave order and suppression of the increased tendency of anomalous quantum fluctuation of the phonons in such a case, when compared with the uncorrelated case in the systems. The results obtained show that the ground state determined by the new state ansatz is most stable, thus the new ansatz describing the properties of the coupled electron phonon systems is very relevant and available, especially in strongly coupled and largely squeezed cases. Supported by the National “973” Project of China (Grant No. 2007CB6103)     

Nodal versus nodeless behaviors of the order parameters of LiFeP and LiFeAs superconductors from magnetic penetration-depth measurements

High-precision measurements of magnetic penetration depth λ in clean single crystals of LiFeAs and LiFeP superconductors reveal contrasting behaviors. In LiFeAs the low-temperature λ(T) shows a flat dependence indicative of a fully gapped state, which is consistent with previous studies. In contrast, LiFeP exhibits a T-linear dependence of superfluid density infinity λ(-2), indicating a nodal superconducting order parameter. A systematic comparison of quasiparticle excitations in the 1111, 122, and 111 families of iron-pnictide superconductors implies that the nodal state is induced when the pnictogen height from the iron plane decreases below a threshold value of ~1.33 ?.