Possible half metallic antiferromagnet in a hole-doped perovskite cuprate predicted by first-principles calculations

We formulate a scheme to realize a half metallic antiferromagnet (HMAFM), a material conductive in only one spin channel while exhibiting zero macroscopic magnetism, by doping carrier into a class of cuprates. The working rationale is exhibited as taking advantage of Hubbard repulsion of d electrons of Cu atoms and the charge-transfer effect from the associated O ligand to fully polarize the spin of a doped carrier. Specifically, doping one hole into the insulating ferrimagnet Sr8CaRe3Cu4O24 by replacing one of the eight Sr atoms by one Rb atom is predicted to achieve a HMAFM, presumably with room-temperature operation. Since the working rationale is the strong correlations of electrons commonly encountered in cuprates, it is expected that the present findings can shed light on a new way to develop a HMAFM.     

掺杂Sr8 CaRe3 Cu4 O24:一种可能具有半金属性和大的氧磁矩的材料

用密度泛函理论方法仔细研究了新型钙钛矿铜氧材料Sr8CaRe3Cu4O24的电子结构和磁性性质，发现掺杂将使得这种材料表现出非常奇特的性质：（1）用W或Mo替代Re，将使得材料变成半金属，同时它的磁转变温度仍然很高；（2）对Sr8CaRe3Cu4O24进行空穴掺杂，也将使它变为具有高磁转变温度的半金属材料。更为奇特的是，空穴掺杂将导致O原子上有很大的磁矩。因此，Sr8CaRe3Cu4O24很有可能是一种有广阔应用前景的磁性材料。     

钙钛矿结构材料Sr8CaRe3Cu4O24压力效应的研究

 基于密度泛函理论,运用局域轨道密度近似+哈伯德相互作用和平均场方法,研究了新型钙钛矿结构材料Sr₈CaRe₃Cu₄O₂₄在不同压强下的机械、电磁性质,并探讨该材料的居里温度T_C随压强变化的规律。计算结果表明：T_C随着压强的增加而升高,费米面附近能隙逐渐减小。最后通过海森伯模型对此作出了较为合理的解释。     

Orbital order and ferrimagnetic properties of Sr8CaRe3Cu4O24

By means of the LSDA+U (local spin density approximation plus Hubbard U) method and the Green function method, we investigate the electronic and magnetic properties of the new material of Sr8CaRe3Cu4O24. Our LSDA+U calculation shows that this system is an insulator of ferrimagnetism with a net magnetic moment of 1.01 micro(B)/f.u., which is in good agreement with the experiment. It is the nonmagnetic Re atoms that induce an orbital order of d electrons of Cu atoms, which is responsible for the strong exchange interaction and the high magnetic transition temperature. Based on the LSDA+U results, we introduce an effective model for the spin degrees of freedom and investigate the finite-temperature properties by the Green function method. The obtained results are consistent with the experimental results, indicating that the spin-alternating Heisenberg model is suitable for this compound.     

Effect of strontium substitution on superconductivity in YBa 2 Cu 4 O 8

Superconducting powders with the composition Y(Ba 1 mx Sr x ) 2 Cu 4 O 8 ( x = 0.00-0.50) have been prepared by an aqueous sol-gel method. The effects of strontium substitution on the properties of compounds were studied by resistivity measurements, X-ray powder diffraction, thermogravimetric analysis, electron microscopy and elemental analysis. The data indicate that single-phase Y(Ba 1 mx Sr x ) 2 Cu 4 O 8 superconducting samples were obtained. They also show that doping with strontium has a strong effect on the superconducting properties of the YBa 2 Cu 4 O 8 phase. The critical temperature is enhanced from 78 K (for a non-substituted sample) to 88 K (for Y(Ba 1 mx Sr x ) 2 Cu 4 O 8 ). Elemental analysis data clearly indicate that small amounts of strontium enter the copper sites in the Y(Ba 1 mx Sr x ) 2 Cu 4 O 8 compounds. A point-defect chemistry approach, which explains the enhancement of T c by substituting strontium for barium, is presented.     

Metal-to-insulator crossover in YBa2Cu3Oy probed by low-temperature quasiparticle heat transport

It was recently demonstrated that in La2-xSrxCuO4 the magnetic-field (H) dependence of the low-temperature thermal conductivity kappa up to 16 T reflects whether the normal state under high magnetic field is a metal or an insulator. We measure the H dependence of kappa in YBa(2)Cu(3)O(y) (YBCO) at subkelvin temperatures for a wide doping range, and find that at low doping the kappa(H) behavior signifies the change in the ground state in this system as well. Surprisingly, the critical doping is found to be located deeply inside the underdoped region, about the hole doping of 0.07 hole/Cu; this critical doping is apparently related to the stripe correlations as revealed by the in-plane resistivity anisotropy.     

Commensurate dynamic magnetic correlations in La2Cu0.9Li0.1O4

When sufficient numbers of holes are introduced into the two-dimensional CuO2 square lattice, dynamic magnetic correlations become incommensurate with underlying lattice in all previously investigated La(2-x)A(x)Cu(1-z)B(z)O(4+y) ( A = Sr or Nd, B = Zn) including high T(c) superconductors and insulators, and in bilayered superconducting YBa2Cu3O6.6 and Bi2Sr2CaCu2O8. Magnetic correlations also become incommensurate in structurally related La2NiO4 when doped with Sr or O. We report an exception to this so-far well-established experimental "rule" in La(2)Cu(1-z)Li(z)O4 in which magnetic correlations remain commensurate.     

Strain amplification of the 4k_(F) chain instability in Sr14Cu24O41

We used resonant soft x-ray scattering to study the chain ordering in Sr14Cu24O41 (SCO). We observed, for the first time, both the chain and ladder orders in SCO with the same probe. We found that the chain modulation in SCO is incommensurate with wave vector L_(c)=0.318, is strongly temperature (T) dependent, and is accompanied by a substantial hole modulation. By contrast, the chain modulation in a hole-depleted control sample La6Ca8Cu24O41 was commensurate (L_(c)=0.3), T independent, and purely structural. We conclude that the chain charge order in SCO is a 4k_(F) charge density wave stabilized by the misfit strain between the ladder and chain substructures.     

Abrupt transition in quasiparticle dynamics at optimal doping in a cuprate superconductor system

We report time-resolved measurements of the photoinduced change in reflectivity, DeltaR, in the Bi2Sr2Ca(1-y)Dy(y)Cu2O8+delta (BSCCO) system of cuprate superconductors as a function of hole concentration. We find that the kinetics of quasiparticle decay and the sign of DeltaR both change abruptly where the superconducting transition temperature T(c) is maximal. These coincident changes suggest that a sharp transition in quasiparticle dynamics takes place precisely at optimal doping in the BSCCO system.     

Magnetic properties of hole-doped SCGO, SrCr(8)Ga(4-x)M(x)O(19) (M?=?Zn, Mg, Cu)

We report changes in the magnetic properties of hole-doped SCGO, SrCr8Ga4O19, induced by replacing non-magnetic Ga3+ with both non-magnetic (Mg2+ and Zn2+) and magnetic (Cu2+) cations. The resulting solid solutions, SrCr(8)Ga(4-x)M(x)O(19) (M = Zn, Mg, Cu) have been studied by x-ray diffraction and magnetic susceptibility measurements. For all cases, at least 10% of Ga can be replaced by divalent cations resulting in oxidation of ≥5% of the Cr3+ d3 to Cr4+ (d2). The hole doping results in an increase in ferromagnetic interactions and reduces the magnetic frustration. In the SrCr(8)Ga(4-x)Cu(x)O(19) series an enhancement of the spin-glass-like transition is observed, T(f)～ 6 K, which we ascribe to the magnetic nature of the Cu2+ (d9) dopant.     

Survival of the d-wave superconducting state near the edge of antiferromagnetism in the cuprate phase diagram

In the cuprate superconductor YBa2Cu3O6+x, hole doping in the CuO2 layers is controlled by both oxygen content and the degree of oxygen ordering. At the composition YBa2Cu3O6.35, the ordering can occur at room temperature, thereby tuning the hole doping so that the superconducting critical temperature gradually rises from 0 to 20 K. Here we exploit this to study the c-axis penetration depth as a function of temperature and doping. The temperature dependence shows the d-wave superconductor surviving to very low doping, with no sign of another ordered phase interfering with the nodal quasiparticles. The only apparent doping dependence is a smooth decline of superfluid density as T(c) decreases.     

Raising Bi-O bands above the Fermi energy level of hole-doped Bi2Sr2CaCu2O8+delta and other cuprate superconductors

The Fermi surface (FS) of Bi2Sr2CaCu2O8+delta (Bi2212) predicted by band theory displays Bi-related pockets around the (pi, 0) point, which have never been observed experimentally. We show that when the effects of hole doping either by substituting Pb for Bi or by adding excess O in Bi2212 are included, the Bi-O bands are lifted above the Fermi energy (E(F)) and the resulting first-principles FS is in remarkable accord with measurements. With decreasing hole doping the Bi-O bands drop below and the system self-dopes below a critical hole concentration. Computations on other Bi- as well as Tl- and Hg-based compounds indicate that lifting of the cation-derived band with hole doping is a general property of the electronic structures of the cuprates.     

Uniform mixing of antiferromagnetism and high-temperature superconductivity in electron-doped layers of four-layered Ba(2)Ca(3)Cu(4)O(8)F(2): a new phenomenon in an electron underdoped regime

We report (63,65)Cu- and (19)F-NMR studies on a four-layered high-temperature superconductor Ba(2)Ca(3)Cu(4)O(8)F(2)((0234F(2.0)) with apical fluorine (F(-1)), an undoped 55 K superconductor with a nominal Cu(2+) valence on average. We reveal that this compound exhibits the antiferromagnetism (AFM) with a Néel temperature T(N)=100 K despite being a T(c)=55 K superconductor. Through a comparison with a related trilayered cuprate Ba(2)Ca(3)Cu(4)O(8)F(2)(0233F(2.0)), it is demonstrated that electrons are transferred from the inner plane (IP) to the outer plane (OP) in 0234F(2.0) and 0223F(2.0), confirming the self-doped high-temperature superconductivity (HTSC) having electron and hole doping in a single compound. Remarkably, uniform mixing of AFM and HTSC takes place in both the electron-doped OPs and the hole-doped IPs in 0234F(2.0).     

新型超导材料MgCNi3的电子结构与超导电性研究

用MS-Xα方法研究了非氧化物超导材料MgCNi₃的电子结构. 研究结果显示, 态密度分布曲线的主峰靠近Fermi面, 主要来自于Ni的d电子的贡献. 用T(T=Co，Mn，Cu)替代MgCNi₃中的部分Ni形成化合物MgCNi₂T，替代使Ni的价电子数减小, 价态发生变化, Fermi面处态密度N(E_F)减小. 计算结果表明：无论是电子掺杂（Cu）还是空穴掺杂（Co，Mn），MgCNi₃的超导电 关键词： 电子结构 态密度 超导电性     

高温高压合成顶角氧掺杂型高温超导系列

 简要介绍了(Sr,Ca)_n+1Cu_nO_2n(Cl,O)₂,即三元数法的Cl-“02n”（或四元数Cl-02(n-1)n）超导系列,简称Cl-系超导体。和通常的高温超导体不同,Cl-系的电荷库由卤化物构成,而非通常的氧化物。即Cl-系的导电区和电荷库由顶角氯连接,根据这一结构特点用“顶角氧”掺杂,高压合成了T_c≈80 K的(Sr,Ca)₃Cu₂O₄(Cl,O)₂超导体。该化合物具有和全氧化物高温超导体可比的超导性能,表明高温高压合成全新的卤氧超导新材料的潜力,以及开发卤氧化物高温超导体群的研究前景。     

Correlation of tunneling spectra in Bi(2)Sr(2)CaCu(2)O(8+delta) with the resonance spin excitation

New break-junction tunneling data are reported in Bi(2)Sr(2)CaCu(2)O(8+delta) over a wide range of hole concentration from underdoped (T(c) = 74 K) to optimal doped (T(c) = 95 K) to overdoped (T(c) = 48 K). The conductances exhibit sharp dips at a voltage, Omega/e, measured with respect to the superconducting gap. Clear trends are found such that the dip strength is maximum at optimal doping and that Omega scales as 4.9kT(c) over the entire doping range. These features link the dip to the resonance spin excitation and suggest quasiparticle interactions with this mode are important for superconductivity.     

Systematic (63)Cu NQR and (89)Y NMR study of spin dynamics in Y(1-z)Ca(z)Ba(2)Cu(3)O(y) across the superconductor-insulator boundary

We demonstrate that the spin dynamics in underdoped Y(1-z)Ca(z)Ba(2)Cu(3)O(y) for y approximately equal to 6.0 exhibit qualitatively the same behavior to underdoped La(2-x)Sr(x)CuO(4) for an equal amount of hole concentration p = z/2 = x< or =0.11. However, a spin gap appears as more holes are doped into the CuO(2) plane by increasing the oxygen concentration to y approximately equal to 6.5 for a fixed value of Ca concentration z. Our results also suggest that Ca doping causes disorder effects that enhance the low frequency spin fluctuations.     

Robust dx2-y2 pairing symmetry in hole-doped cuprate superconductors

Although initially quite controversial, it is now widely accepted that the Cooper pairs in optimally doped cuprate superconductors have predominantly dx2-y2 wave function symmetry, and the controversy has now shifted to whether the pairing symmetry changes away from optimal doping. Here we present phase-sensitive tricrystal experiments on three cuprate systems: Y(0.7)Ca(0.3)Ba(2)Cu(3)O(7-delta) (Ca-doped Y-123), La2-xSrxCuO4 (La-214), and Bi(2)Sr(2)CaCu(2)O(8+delta) (Bi-2212), with doping levels covering the underdoped, optimal, and overdoped regions. Our work implies that predominantly d x2-y2 pairing symmetry is robust over a large variation in doping.     

The magnetoelectric properties of A- or B-site-doped PbVO3 films： A first-principles study

We employ first-principles calculations to study the magnetic and ferroelectric properties of PbVO3 with A （XA = Ca, Sr, Bi, Ba, and La） or B （XB = Ti, Cr, Mn, Fe, Co, Ni, and Cu） site dopants, with the aim of ascertaining a large ferroelectric polarization and a long magnetic order, or even a macro fen＇i/ferromagnetism, which is critical to their potential applications in magnetoelectronic devices. It is found that PbTXAVsO24 （XA =Ca, Sr, and Ba,） are inclined to maintain the spin glass and large ferroelectric polarization. The degenerated G- and C-antiferromagnetic （AFM） couplings in the ideal PbVO3 are broken up, accompanied by the loss of ferroelectric properties, when La or Bi is doped at the A site. In contrast, the above-mentioned 3d transition elements doped at the B site of PbVO3 could induce remnant magnetic moments and preserve the large ferroelectric polarization, except for Ni and Cu. The Fe or Cr at the B site clearly remove the degenerated G- and C-AFM coupling, but the nonmagnetic Ti cannot do so. For the Mn, Co, Ni, or Cu doped at the B sites, even the two-dimensional AFM ordering in PbVO3 is destabilized. The various doping effects are further discussed with inner strain and charge transfer.     

Quantum phase transitions in the cuprate superconductor Bi2Sr2-xLaxCuO6+delta

To elucidate a quantum phase transition (QPT) in Bi(2)Sr(2-x)La(x)CuO(6+delta), we measure charge and heat transport properties at very low temperatures and examine the following characteristics for a wide range of doping: normal-state resistivity anisotropy under 58 T, temperature dependence of the in-plane thermal conductivity kappa(ab), and the magnetic-field dependence of kappa(ab). It turns out that all of them show signatures of a QPT at the 1/8 hole doping. Together with the recent normal-state Hall measurements under 58 T that signified the existence of a QPT at optimum doping, the present results indicate that there are two QPTs in the superconducting doping regime of this material.