非中心对称超导体Mg10±δIr19B16?δ的超导电性研究

Mg_10±δIr₁₉B_16δ是具有非中心对称性的超导材料. 通过对两种组分的样品Mg_9.3Ir₁₉B_16.7和Mg₁₁Ir₁₉B₁₅的比热测量, 得到了这类超导体的超导态和正常态的特征参数：包括转变温度T_C, 正常态态密度N(E_F), 德拜温度Θ_D, 上临界场H_C2等. 并由此求出Ginzburg-London相干长度ξ_GL, 穿透深度λ_GL, 下临界场H_C1和热力学临界场H_C. 这些参数因化学组分不同而变化. 高的N(E_F)和Θ_D对应高的T_C, 因此也具有较高的H_C2. 另外比热跃变ΔC/γ_nT_C=1.66 和电声子耦合常数λ=0.58不随化学组分变化, 表明此超导体是中等强度耦合的第二类超导体. 关键词： 非中心对称超导体 比热     

Mg/B多层膜退火法中不同制备条件对MgB2超导薄膜性质的影响

用Mg/B多层膜退火的方法制备了一系列MgB₂超导薄膜,研究了退火温度、退火时间和薄膜厚度对于MgB₂薄膜性质的影响.厚度为250 nm的Mg/B多层膜经400 ℃低温退火后已经生成超导相,此厚度薄膜750 ℃下退火20—30 min实现最佳超导转变温度（T_c）.前驱膜分层厚度相同时,随着薄膜厚度减小MgB₂薄膜T_c明显降低,而且较薄的膜T_{c关键词： 2}超导薄膜')" href="#">MgB₂超导薄膜 电子束蒸发 超导成相     

ZrV2结构、弹性和热力学性质的第一性原理计算

采用基于密度泛函理论的第一性原理平面波赝势方法研究ZrV₂的晶体结构和弹性,利用准谐Debye模型计算在不同温度(T=0~1200 K)和不同压强(P=0~20 GPa)下ZrV₂的热力学性质,包括弹性模量与压强,热熔与温度,以及热膨胀系数与温度和压力的关系.结果表明:计算的ZrV₂晶格常数与实验值符合较好,晶体材料的弹性常数随着压力增加而增加;在一定温度下,相对体积、热熔随着压强的增加而减小,德拜温度、弹性模量随着压强的增加而增加,且高压下温度对ZrV₂热膨胀系数的影响小于压强的影响.     

MgO(111)衬底MgB2 超薄膜的制备和性质研究

利用混合物理化学气相沉积法(HPCVD)在MgO(111)衬底上制备了干净的MgB₂超导超薄膜. 在背景气体压强, 载气氢气流量以及沉积时间一定的情况下, 改变B₂H₆的流量, 制备得到不同厚度系列的MgB₂超导薄膜样品, 并测量了其超导转变温度 T_c, 临界电流密度J_c等临界参量. 该系列超导薄膜沿c轴外延生长, 表面具有良好的连接性, 且有很高的超导转变温度T_c(0) ≈ 35-38 K和很小的剩余电阻率ρ(42 K) ≈ 1.8-20.3 μΩ·cm^-1. 随着膜厚的减小而减小, 临界温度变低, 而剩余电阻率变大. 其中20 nm的样品在零磁场, 5K时的临界电流密度J_c ≈ 2.3×10⁷ A/cm². 表明了利用HPCVD在MgO(111)衬底上制备的MgB₂超薄膜有很好的性能, 预示了其在超导电子器件中广阔的应用前景. 关键词： MgO(111)衬底 2超薄膜')" href="#">MgB₂超薄膜 混合物理化学气相沉积     

MgB2超导膜的厚度与其Jc(5K,0T)的关系

通过混合物理化学气相沉积法 (hybrid physical-chemical vapor deposition, HPCVD), 在(000l) SiC 衬底上制得一系列从10 nm到8 μm的MgB₂超导膜样品, 并对它们的形貌、超导转变温度T_c 和临界电流密度J_c与膜厚度的关系进行了研究. 观察到T_c随膜厚度增加上升到最大值后, 尽管膜继续增厚, 但T_c值保持近乎平稳, 而J_c则先随膜厚度增加上升到最高值后, 继而则随膜的厚度的增加而下降. MgB₂膜的T_c(0)和T_c(onset)值与膜厚的关系基本一致, T_c(0)在膜厚为230 nm处达到最大值T_c(0)=41.4 K, 而J_c(5K,0T)在膜厚为100 nm时达到最大值, J_c (5 K, 0 T)=2.3×10⁸A·cm^-2, 这也说明了我们能用HPCVD方法制备出高质量干净MgB₂超导膜. 本文研究的超导膜厚度变化跨度非常大, 从10 nm级的超薄膜到100 nm级的薄膜, 再到几微米的厚膜, 如此T_c和J_c对膜厚度变化的依赖就有了较完整、成体系的研究. 并且本文的工作对MgB₂超导薄膜制备的厚度选取具有实际应用意义. 关键词： 2超导膜')" href="#">MgB₂超导膜 混合物理化学气相沉积法 厚度 临界电流密度     

笼状团簇Mg12B24结构与性质的密度泛函理论研究

运用杂化密度泛函B3LYP方法,在6-31G*水平上优化得到了一种Mg₁₂B₂₄团簇的笼状稳定结构,其IR最强吸收峰位于205.23 cm^-1,Raman谱的最强峰位于242.63 cm^-1. Mg₁₂B₂₄团簇笼状结构中B原子主要是sp杂化轨道参与成键,Mg原子主要是s轨道参与成键.团簇中B原子层堆积了大量的电子,表明MgB₂的超导作用主要发生在B原子层;B原子层电子存在较强的离域性,也为超导电性提供了条件;Mg原子起了提供电子的作用.     

柠檬酸掺杂的MgB2超导体钉扎机理的研究

本文研究了柠檬酸掺杂的MgB₂超导材料的J_c-B行为及其钉扎机理.在纯MgB₂多晶样品中,δT_c钉扎起主要作用,而在掺杂的样品中,则是δl钉扎和δT_c钉扎共同作用,并且δl钉扎机理占主要作用,其贡献比重随着掺杂量的增加而增加.从J_c-B行为和钉扎行为的分析都可以得到 关键词： 柠檬酸 2')" href="#">MgB₂ T_c钉扎')" href="#">δT_c钉扎 l钉扎')" href="#">δl钉扎     

高温高压下合金碳化物Fe3Mo3C热力学性质的第一性原理计算

基于平面波赝势密度泛函理论的第一性原理与准谐德拜模型结合的方法研究了高温高压下合金碳化物Fe₃Mo₃C的热力学性质.在压强范围为0～40 GPa和温度范围为0～1200 K的条件下,Fe₃Mo₃C的体积比V/V₀、体弹性模量B和德拜温度θ受压强的影响比温度更大.温度一定时,体弹性模量和德拜温度随压强的增大而迅速增大. Fe₃Mo₃C的热容C_v、熵S以及热膨胀系数α受温度的影响较压强更大.压强一定时,材料的热容、熵以及热膨胀系数均随温度升高单调增大,其中,热容和热膨胀系数随温度先快速上升后趋于平缓,最后热容接近于Dulong-Petit极限.     

高压下固态Kr弹性性质、电子结构和光学性质的第一性原理计算

采用密度泛函理论中平面波基矢,模守恒赝势结合局域密度近似以及广义梯度近似对固态Kr在高压下的结构以及弹性性质进行了研究, 通过计算发现弹性常数,Debye温度以及声速都随压力的增大而增大,所计算的弹性常数与实验和其他的理论符合的很好. 利用Debye模型得到了固态Kr的热力学性质, 熵随压力的增大而减小,随温度升高而升高;而定容热容C_v,定压热容C_p则随温度升高而升高,而且C_v在达到一定温度时趋于定值,所得的热力学性质和实验值是相符的．最后还预测了固态Kr在高压下的电子结构和光学性质, 计算结果表明随压力的增加固态Kr的前沿能带变窄,光吸收系数增大,吸收峰增宽,电子更容易发生跃迁,固态Kr有可能转化为半导体． 关键词： Kr 第一性原理 弹性常数 光学性质     

高压下BaHfO3电子结构与光学性质的第一性原理研究

从第一性原理出发,在局域密度近似下,采用基于密度泛函理论的平面波超软赝势计算方法系统地研究了高压对BaHfO₃电子结构与光学性质的影响.能带结构分析表明;无压强和施加正压强作用时,BaHfO₃为直接带隙绝缘体,而施加负压强时,BaHfO₃则转变为间接带隙半导体;BaHfO₃的带隙随压强增加而减小,且具有明显的非线性关系.对光学性质的分析发现:施加正压强后,光学吸收带边产生蓝移;负压强作用时介电函数虚部尖峰减少,光学吸收带边产生红移;施加压强后BaHfO₃的静态介电常数和静态折射率均增大.上述研究表明施加高压有效调制了BaHfO₃的电子结构和光学性质,计算结果为BaHfO₃光电材料的设计与应用提供了理论依据.     

Comparative study of Mo_2Ga_2C with superconducting MAX phase Mo_2GaC: First-principles calculations

The structural, electronic, optical and thermodynamic properties of Mo_2Ga_2C are investigated using density functional theory(DFT) within the generalized gradient approximation(GGA). The optimized crystal structure is obtained and the lattice parameters are compared with available experimental data. The electronic density of states(DOS) is calculated and analyzed. The metallic behavior for the compound is confirmed and the value of DOS at Fermi level is 4.2 states per unit cell per e V. Technologically important optical parameters(e.g., dielectric function, refractive index, absorption coefficient, photo conductivity, reflectivity, and loss function) are calculated for the first time. The study of dielectric constant(ε1) indicates the Drude-like behavior. The absorption and conductivity spectra suggest that the compound is metallic.The reflectance spectrum shows that this compound has the potential to be used as a solar reflector. The thermodynamic properties such as the temperature and pressure dependent bulk modulus, Debye temperature, specific heats, and thermal expansion coefficient of Mo_2Ga_2C MAX phase are derived from the quasi-harmonic Debye model with phononic effect also for the first time. Analysis of T c expression using available parameter values(DOS, Debye temperature, atomic mass,etc.) suggests that the compound is less likely to be superconductor.     

Superconductivity in presence of localized magnetic moments. Case study of Er(Ni,Co)2B2C

Some recent results of magnetic and transport measurements on single crystals of the Er(Ni,Co)₂B₂C series will be presented and discussed, in particular, possible evidence of a superzone gap formation at the antiferromagnetic phase transition in pure ErNi₂B₂C, detailed anisotropic H–T phase diagrams and their modification with Co doping, and enhancement of the superconducting critical current in the weak ferromagnetic phase.     

Specific heat and anisotropic superconducting and normal-state magnetization of HoNi2B2C

The magnetization of single-crystal HoNi₂B₂C has been measured as a function of applied field (H) and temperature in order to probe the interplay between superconductivity and magnetism in this complex layered system. The normal-state magnetic susceptibility of HoNi₂B₂C is highly anisotropic with a Curie-Weiss-like temperature dependence for H applied perpendicular to the c-axis and with a much weaker temperature dependence for H applied parallel to the c-axis, indicating that the Ho⁺³ magnetic moments lie predominately in the tetragonal a−b plane below 20 K. High-field magnetization (2000 Oe), low-field magnetization (20 Oe) and zero-field specific heat all give an antiferromagnetic ordering temperature of T_N=5.0 K. Remarkably, in 20 Oe applied field both superconductivity (T_c=8.0 K) and antiferromagnetism (T_N=5.0 K) clearly make themselves manifest in the magnetization data. From these magnetization data a phase diagram in the H−T plane was constructed for both directions of applied field. This phase diagram shows a non-monotonic temperature dependence of H_c2 with a deep minimum at T_N=5 K. The high-field magnetization data for H applied perpendicular to the c-axis also reveal a cascade of three phase transitions for T < 5 K and H < 15 000 Oe, contributing to the rich H versus T phase diagram for HoNi₂B₂C at low temperatures.     

NMR study of local hole distribution, spin fluctuation and superconductivity in Tl2Ba2Ca2Cu3O10

⁶³Cu, ¹⁷O and ²⁰⁵Tl NMR have been performed in the high-T_c superconductor Tl₂Ba₂Ca₂Cu₃O₁₀ whose T_c(max) is 127 K. The hole densities at Cu and oxygen sites in the CuO₂ plane have been extracted from the nuclear quadrupole frequency ν_Q. The striking feature is that the Cu holes are significantly transferred to oxygen site due to strong hybridization between Cu and oxygen. From an analysis of T₁ and T_2G, it has been found that the spectral weight of the spin fluctuation is transferred to higher energy compared to YBa₂Cu₃O₇, while the magnetic correlation length ξ does not differ much. Thus, it is suggested that the higher T_c is due to higher characteristic energy of spin fluctuations, i.e. the superconductivity is spin fluctuation mediated. The superconducting properties are consistently explained by a d-wave superconductivity model with a finite density of states (DOS) at the Fermi level. We show that the disorder of the Ca/TlO layer caused by the partial inter-substitution of Tl and Ca is responsible for the potential scattering to produce such a DOS. It is found that if such a potential scattering were absent, T_c would go up to 132 K which is quite close to the record T_c realized in the Hg based compound.     

Magnetic and transport properties of YBa2Cu3Oy superconductor foams

The recently reported superconducting YBa₂Cu₃O_y (Y123) foams are highly interesting and promising for variety of applications. In this report we present first magneto-transport measurements of the superconducting properties of these foams. The investigations reveal the superconducting properties being similar to those of bulk melt processed materials. The 123 foams reveal a T_c of 92 K and have a magnetization J_c of 40,000 A/cm² at 77 K and 0 T. The measurements of magnetic hysteresis versus field show a high anisotropy of the critical current density up to J_c^ab/J_c^c7.     

过渡金属硼碳化物TM_3B_3C和TM_4B_3C_2稳定性和性能的理论计算

在过渡金属轻元素化合物中,寻找新的硬质或者超硬材料是当前的一个研究热点.目前寻找范围多集中在过渡金属硼化物、碳化物和氮化物等二元体系,三元相的研究则相对较少.本文以已知Nb_3B_3C和Nb_4B_3C_2结构为模板,采用元素替代法构建了29种TM_3B_3C (TM为过渡金属元素)结构和29种TM_4B_3C_2结构,采用基于密度泛函理论的第一性原理计算方法,成功找到了热力学、动力学以及力学都稳定的Ta_3B_3C和Ta4B_3C2两种新相.结构搜索计算确认了这两相为全局能量最优结构.能带结构和态密度的计算显示这两相均为导体,导电性主要源于Ta原子的d电子.这两种新相的硬度大约为26 GPa,说明Ta_3B_3C和Ta_4B_3C_2属于高硬度材料,但不是超硬材料.     

Chemical pressure effect on the superconductor MgCNi3

In order to investigate the positive and negative pressure effects on superconducting properties for MgCNi₃, chemical pressure was applied by means of Zn-doping to Mg site (Mg_1−xZn_xCNi₃) and by substituting Mg with Cd (CdCNi₃). The lattice constant decreases (increases) with increasing Zn (Cd) content. In the magnetic measurements, superconducting transition temperature (T_c) is decreasing with increasing Zn content and disappears at x > 0.3. While for CdCNi₃, T_c also decreases down to 3.4 K. The result seems not to be fully understandable in the case of CdCNi₃ since T_c seems to rise owing to the increase of density of states at Fermi energy caused by lattice expansion.     

The effects of substrate temperature on the superconducting properties of Tl2Ca2Ba2Cu3O10 films sputter-deposited from stoichiometric oxide targets

The annealing characteristics and the superconducting properties of Tl₂Ca₂Ba₂Cu₃O₁₀ thin films sputter-deposited onto yttrium- stabilized ZrO₂ substrate at up to 500°C from two stoichiometric oxide targets are reported. The films deposited at 400–500°C were found to require a lower post-annealing temperature than the films deposited at lower temperatures to attain the highest T_c superconducting state, due to a more pronounced Ba diffusion toward the substrate as indicated by their secondary ion mass spectrometry depth profiles. The highest T_c achieved tends to degrade with increasing substrate temperatures, a zero resistance T_c of 121 and ≈90 K, respectively, being observed for the films deposited at -ambient temperature and at 500°C. The formation of the highest T_c phase (Tl₂Ca₂Ba₂Cu₃O₁₀) generally is associated with a sheet type of crystal growth morphology with smooth and aligned surfaces which can be obtained only from the films capable of sustaining prolonged annealing at 900°C. Annealing at lower temperatures (≈860°C) results in the formation of rod or sphere type of morphologies with rough and randomly oriented crystals and the lower T_c phases such as Tl₂Ca₁Ba₂Cu₂O₈.     

Thermal transport in the oxygenated magnetic superconductor, Eu1.5Ce0.5RuSr2Cu2O10+δ

The thermal conductivity and thermopower are reported for a hole doped Eu_1.5Ce_0.5RuSr₂Cu₂O_10+δ sample that has been annealed at 1100 K under an oxygen pressure of 54 atm. At T_c=45 K superconductivity and weak ferromagnetism coexist (T_m=180 K). Weak features in the thermopower, S(T), and thermal conductivity, κ(T), are observed both at T_m and at T^*=140 K. The thermopower begins to decrease sharply toward zero at T_c, and there is an extremely sharp increase of about 30% in the thermal conductivity at T_c. This “first order” transition may be related to the sudden appearance of a spontaneous vortex phase at T_c. A small shoulder is observed in κ(T) in the temperature range T=5–13 K.     

Search for invar-like magnetoelastic behaviour in Fe-Ni based metallic glasses

The temperature dependence of Young's modulus of three metallic glasses, Fe₃₂Ni₃₆Cr₁₄P₁₂B₆, Fe₄₀Ni₄₀P₁₄B₆ and Fe₄₀Ni₃₈Mo₄B₁₈ was measured. In the magnetically saturated state no appreciable change in slope below T_c, i.e. no Invar- like effects are observed in the elastic constants.