BaTi_2Bi_2O的电子结构与磁性（英文）

采用第一性原理计算,我们对BaTi2Bi2O材料的电子结构和磁性做了详细的研究.其非磁性态的计算结果显示,费米能级处的态密度主要来自d2 z,d x2-y2和dxy三个轨道的电子.费米面主要有三部分组成,并且将其沿着矢量q1=(π/a,0,0)和q2=(0,π/a,0)平移时,第三部分费米面(沿着X-R连线)与第一部分费米面(M-A连线)a嵌套明显,计算得出磁化系数χ0(q)值出现在在X点出现峰值,这一点与峰M点的FeAs基超导体不同.上述磁化率峰值可以诱导产生自旋密度波,这使得BaTi2Bi2O的磁性基态是能量基本简并的bi-collinear antiferromagnetism(AF3)与blocked checkerboard antiferromagnetism(AF4)磁性态.随着空穴掺杂,χ0(q)的峰值降低并且变得有些不对称,而电子掺杂则导致峰值变大.一般认为超导序和磁性序相互竞争,当自旋涨落被完全压制时,超导出现,这正好可以解释为什么超导只能出现在空穴掺杂型化合物而非电子掺杂型里.     

石墨烯能带中的重叠矩阵效应:Tight-Binding方法在模拟中的研究

采用紧束缚方法计算了石墨烯的价带(π)和导带(π*),考虑了非正交基矢下重叠矩阵效应,重叠积分参量s越小,导带越靠近费米面,而价带越远离费米面.在重叠积分参量s≤0.1时,基本保持了原子在实际空间中重叠所引起的能带的改变,太大(s=0.4)则会导致物理上失效.计算了石墨烯的能态密度,在费米面ε=0处(对应Dirac点)的能态密度为零,并且在Dirac点附近呈线性变化.     

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.     

BaTi2Bi2O的电子结构与磁性

采用第一性原理方法,对BaTi₂Bi₂O的电子结构和磁性进行计算.非磁性态的计算结果显示:费米能级处的态密度主要来自d_z²,d_x²-y²和d_xy三个轨道,同时费米面也主要有三部分组成,并且将其沿着矢量q₁=(π/a,0,0)和q₂=(0,π/a,0)平移时,第三部分费米面(沿着X-R连线)与第一部分费米面(M-A连线)嵌套明显,计算得出磁化系数χ₀(q)在X点出现峰值,与峰值出现在M点的FeAs基超导体不同.上述磁化率峰值可以诱导产生自旋密度波,使得BaTi₂Bi₂O材料的磁性基态是bi-collinear antiferromagnetism(AF3)与blocked checkerboard antiferromagnetism(AF4)的二度简并态.随着空穴掺杂,χ₀(q)的峰值降低,而电子掺杂则导致峰值变大.当自旋涨落被完全压制时,超导出现,这可以解释为什么超导只出现在空穴掺杂型化合物而非电子掺杂型.     

铁基超导体能隙结构和机理的统一认识

铁基超导体作为除铜氧化物超导体之外的第二类高温超导体,自从被发现以来其超导电性的成因就备受关注。早期有人针对同时具有空穴型费米口袋和电子型费米口袋的铁砷基超导体提出了S~±配对模式,而且得到中子散射和隧道谱实验的初步支持。这一配对模型的基础是需要在布里渊区同时具有空穴型和电子型费米面。但是铁基超导体的费米面因材料而异,新发现的很多铁硒基超导体因缺乏空穴型费米面,对S~±电子配对模型来说是一个挑战。文章综述了过去几年来作者在这方面取得的工作进展。运用高精度的扫描隧道显微镜,在不同铁基超导体系中,针对超导能隙结构,或超导序参量的性质进行了仔细研究。首先作者在铁砷基超导体Na Fe_(1-x)Co_xAs和Ba_(1-x)K_xFe_2As_2中利用无磁性杂质态测量和隧道谱测量,发现S~±的明确证据。进一步,在只有电子型费米面的(Li_(1-x)Fe_x)OHFe Se超导材料中发现两个各向异性的超导能隙,利用准粒子相干散射实验第一次把这两个超导能隙对应到由电子型费米面套叠或杂化后形成的内外两套费米面上。通过非磁性杂质诱导产生的能隙内杂质态和新型电子驻波相位敏感实验的探测,证明该材料中超导能隙符号也发生反转。因此作者的系列工作统一了有和没有空穴型费米面的铁基超导体的能隙形式,支持排斥势是导致电子配对和超导电性产生的关键因素。     

掺杂MgCNi3超导电性和磁性的第一性原理研究

从第一性原理出发，计算了MgCNi₃的电子能带结构.MgCNi₃中C 2p与Ni 3d轨道杂化使穿梭费米面上的Ni 3d能带表现出平面性，费米面落在态密度范霍夫奇异(vHs)峰的右坡上.vHs峰上大的电子态密度和铁磁相变点附近的自旋涨落是决定MgCNi₃超导电性的重要因素.研究了三种替代式掺杂对其超导电性和磁性的影响，发现电子掺杂使费米能级下滑到态密度较低的位置，导致体系转变为无超导电性的顺磁相；同构等价电子数的金属间化合物的轨道杂化，引起费米面上态密度的减少，降低了超导电性；而空穴掺杂使费米面向vHs峰值方向移动，虽然费米面上电子态密度增大可能提高超导电性，但增强了的Ni原子磁交换作用产生铁磁序，破坏了超导电性. 关键词： 电子结构 超导电性 磁性 掺杂     

铜氧化物超导体的电子结构

本文主要很据光电子能谱和电子能量损失谱的实验结果，综述目前对铜氧化物超导体的铜原子的价态、强电子相关作用、反铁磁性、空穴导电及其对称性和费米面的性质等电子结构问题的认识．     

LaOFeAs的反铁磁能带结构

基于密度泛函理论（DFT）,采用线性缀加平面波展式结合改进的局域轨道方法（APW+lo）,对新型超导材料LaOFeAs的结构进行了计算和分析。反铁磁计算的结果表明,由于巡游电子的贡献,系统具有负的磁矩。费米面附近两种自旋电子的能带在Г点附近具有显著差异,自旋向下的一条空带在此形成了与自旋向上未满填充导带局域相似的结构。而在其他K点,这两种自旋能带的结构基本相同。     

新型铁基超导体角分辨光电子能谱研究

最近发现的新型122结构的铁基超导体掀起了铁基高温超导研究的又一轮热潮.文章利用角分辨光电子能谱实验手段,研究了这类新型铁基材料的电子结构、费米面拓扑和超导能隙.实验结果表明,其在布里渊区中心的能带结构及费米面与其他铁基超导体存在明显差异,并导致嵌套在粒子-空穴通道的费米面消失.另外,在布里渊区边缘的电子型费米面发现了较强的并且有各向同性的超导能隙.这些结果对可能的超导配对机制提出了严格的限制.     

重费米子化合物LiV2O4电子结构的第一性原理研究

用第一性性原理的FP-LMTO能带计算方法研究了重费米子化合物LiV2O4的电子结构。结果表明：费米面附近的导带是由V原子的3d电子形成的宽度为2.5eV的窄能带,是3d态在立方晶体场中具有t2g对称性的子带;它与O的2p轨道构成的能带有近1.9eV的能隙。计算得出的费米能处电子态密度和线性电子比热系数分别是11.1states/eV f.u.和26.7mJ/molK^2。费米面处的能带色散具有电子型和空穴型和空穴型两种,呈现出一种复杂的费米面结构。LSDA以及LDA+GGA计算表明,LiV2O4有一个磁矩为每个钒原子1.13μB,总能比LDA基态低约148meV/f.u.的铁磁性基态。由目前的能带结构计算的结构无法确定这一类Kondo体系的局域磁矩的来源,表明这一化合物中的重费米子行为可能有别于在含有4f和5f稀土的重费米子合金中观察到的局域磁矩与传导电子的交换作用机制,其中存在量子相变的可能。     

The first-principles studying LaOMnSe: A possible parent compound of superconductor

By the first-principles calculations, we studied the structure, electronic and magnetic properties of LaOMnSe. The band structure and Fermi surface of LaOMnSe are very similar to those of LaOFeAs, where there are three hole-like Fermi surfaces around Γ-point and two electron-like Fermi surfaces around M-point. The hole-like Fermi surfaces will strongly overlap with electron-like Fermi surfaces if they are shifted by the q vector (π,π,0). Such Fermi surfaces nesting will induce magnetic instability and spin density wave (SDW), which is similar to LaOFeAs. Because of so much similarity to LaOFeAs, LaOMnSe is expected to become superconductor with electron or hole doping.     

Electronic structure reconstruction of CaFe2As2 in the spin density wave state

The electronic structure of CaFe₂As₂, a parent compound of iron-based superconductors, is studied with high-resolution angle-resolved photoemission spectroscopy. The electronic structure of CaFe₂As₂ in the paramagnetic state is consistent with that of density-functional theory calculations. We show that the electronic structure of this compound is significantly reconstructed when entering the spin density wave state. We could resolve two hole-like pockets and four electron-like pockets around the (0, 0) point, and one electron-like pocket surrounded with a pair of electron- and hole-like pockets around the (π, π) point in the spin density wave state. Therefore, the complicated Fermi surface topology and electronic structure near Fermi surface of CaFe₂As₂ illustrate that there exists unconventional electronic reconstruction in the spin density wave state, which cannot be explained by the band folding and Fermi surface nesting pictures.     

Spin fluctuations and unconventional superconducting pairing in iron-based superconductors

In this article, we review the recent theoretical works on the spin fluctuations and superconductivity in iron-based superconductors. Using the fluctuation exchange approximation and multi-orbital tight-binding models, we study the char- acteristics of the spin fluctuations and the symmetries of the superconducting gaps for different iron-based superconductors. We explore the systems with both electron-like and hole-like Fermi surfaces （FS） and the systems with only the electron-like FS. We argue that the spin-fluctuation theories are successful in explaining at least the essential part of the problems, indicating that the spin fluctuation is the common origin of superconductivity in iron-based superconductors.     

Study on the Fermi surface and the spin-dependent momentum space density of ferromagnetic Gd by positron annihilation experiments

The Fermi surface (FS) and spin-dependent momentum space density distribution of ferromagnetic Gd was studied via longitudinally polarised positrons. The measurements were performed using a 2D angular correlation of the annihilation radiation experiments with the reversal magnetic field direction parallel and anti-parallel to the polarisation direction of the positron. It was found that the minority-spin states were concentrated in the basal plane and majority-spin states were concentrated around the A, L and H points. The analysis confirmed that the main contributions to the FS of Gd were influenced by the mixing of both the 5d–6s and the 4f–5d hybrid bands. The general layout of this FS was observed as two hole-like surfaces running along the [ΓA] axis and one electron-like surface running along the [MK] direction. In general, the experimental results showed good agreement with earlier investigations.     

Electronic Structure of FeSe Monolayer Superconductors: Shallow Bands and Correlations

Electronic spectra of typical single FeSe layer superconductor—FeSe monolayer film on SrTiO₃ substrate (FeSe/STO) obtained from ARPES data reveal several puzzles: what is the origin of shallow and the so called “replica” bands near the M-point and why the hole-like Fermi surfaces near the Γ-point are absent. Our extensive LDA+DMFT calculations show that correlation effects on Fe-3d states can almost quantitatively reproduce rather complicated band structure, which is observed in ARPES, in close vicinity of the Fermi level for FeSe/STO. Rather unusual shallow electron-like bands around the M-point in the Brillouin zone are well reproduced. Detailed analysis of the theoretical and experimental quasiparticle bands with respect to their origin and orbital composition is performed. It is shown that for FeSe/STO system the LDA calculated Fe-3d _xy band, renormalized by electronic correlations within DMFT gives the quasiparticle band almost exactly in the energy region of the experimentally observed “replica” quasiparticle band at the Mpoint. However, correlation effects alone are apparently insufficient to eliminate the hole-like Fermi surfaces around the Γ-point, which are not observed in most ARPES experiments. The Fermi surfaces remain here even if Coulomb and/or Hund interaction strengths are increased while overall agreement with ARPES worsens. Increase of number of electrons also does not lead to vanishing of this Fermi surface and makes agreement of LDA+DMFT results with ARPES data much worse. We also present some simple estimates of “forward scattering” electron-optical phonon interaction at FeSe/STO interface, showing that it is apparently irrelevant for the formation of “replica” band in this system and significant increase of superconducting T _c .     

Quantum interference effects in semiconductor–superconductor microjunctions

We investigate the quantum interference effects in quantum dots of a two-dimensional electron gas attached to a superconductor. When the dot size is comparable to the Fermi wavelength of an electron, transmission resonance shows up in the conductance as distinct peaks and dips. The coupling of electron-like and hole-like excitations by the Andreev reflection leads to a rich variety of behavior of the resonance, in particular, against the bias voltage. Enlarging the dot size, the transmission resonance evolves into conductance fluctuations. The low-magnetic-field conductance fluctuations are shown to be remarkably geometry-specific in comparison to those in the normal counterparts.     

Low temperature properties of Ce(Pd1-xAgx)

Low temperature magnetic, transport and thermal measurements on the Ce(Pd_1-x Ag_x ) system, with x ranging from 0 to 0.17, are presented. The magnetic structure of the ordered phase transforms from ferromagnetic to antiferromagnetic with only 2at.% Pd substitution, whereas reentrance of ferromagnetism is observed at 15at.% Ag content. We propose the break in the periodicity of the Coulomb potential (Pd is a hole-like atom, whereas Ag is an electron-like one) as the dominant effect for such a change in the magnetic behavior of this system.     

Fermi arc formation by chiral spin textures in high-temperature superconductors

In angle-resolved photoemission spectroscopy pseudogap phenomenon in high-temperature superconductors is observed as Fermi arcs, or truncated Fermi surface. Here I argue that the hole induced chiral spin texture scenario naturally leads to Fermi arcs by including hole hopping processes. Disappearance of part of the Fermi surface is associated with the effect of the coherence factor. Suppressed spectral weight of the holes turns out to be an electron-like component which has weight near (π,0) only and has some charge instability.     

Memory-function conductivity formula and transport coefficients in underdoped cuprates

The two-band memory-function conductivity formula is derived from the quantum kinetic equation in the pseudogap state of underdoped cuprates. The conduction electrons are described by using the adiabatic version of the nested Fermi liquid model, and the effects of Mott correlations are taken into account phenomenologically. The linear dependence of the low-temperature effective number of conduction electrons on the doping level δ (for not too large δ) is found to be in agreement with experimental observation. The momentum distribution function turns out to play an important role in describing temperature effects. The closing of the antiferromagnetic pseudogap at temperatures of the order of room temperature is shown to be a direct consequence of a relatively large width of the quasiparticle peak in this distribution function. The coupling of conduction electrons to external magnetic fields is included in the two-band transport equations in the usual semiclassical way. It is shown that the low-temperature Hall number is proportional to δ as well (again for not too large δ) and that it exhibits singular behaviour when the Fermi surface changes from the hole-like shape into the electron-like shape.     

Effects of a k⃗-dependent Hybridisation on the Fermi surface of an extended d–p Hubbard model

ABSTRACT

The topology of the Fermi surface of an extended d–p Hubbard model is investigated using Green's function technique in a n-pole approximation. The effects of the d–p hybridisation on the Fermi surface are the main focus in the present work. Nevertheless, the effects of doping, Coulomb interaction and hopping to second-nearest-neighbours on the Fermi surface, are also studied. Particularly, it is shown that the crossover from hole-like to electron-like Fermi surface (Lifshitz transition) is deeply affected by the d–p hybridisation. Moreover, the pseudogap present in the low doping regime is also affected by the hybridisation. The results show that both the doping and the hybridisation act in the sense of suppresses the pseudogap. Therefore, the systematic investigation of the Fermi surface topology, shows that not only the doping but also the hybridisation can be considered as a control parameter for both the pseudogap and the Lifshitz transition. Assuming that the hybridisation is sensitive to external pressure, the present results agree qualitatively with recent experimental data for the cuprate Nd-LSCO.