Theoretical investigation of superconductivity in ternary silicide NaAlSi with layered diamond-like structure

We have investigated the electronic structure, phonon modes and electron–phonon coupling to understand superconductivity in the ternary silicide NaAlSi with a layered diamond-like structure. Our electronic results, using the density functional theory within a generalized gradient approximation, indicate that the density of states at the Fermi level is mainly governed by Si p states. The largest contributions to the electron–phonon coupling parameter involve Si-related vibrations both in the x–y plane as well as along the z-axis in the x–z plane. Our results indicate that this material is an s-p electron superconductor with a medium level electron–phonon coupling parameter of 0.68. Using the Allen–Dynes modification of the McMillan formula we obtain the superconducting critical temperature of 6.98 K, in excellent agreement with experimentally determined value of 7 K.     

Theoretical examination of electron–phonon interaction and superconductivity in the hexagonal pnictide SrPtAs

We have calculated the structural and electronic properties of SrPtAs in a hexagonal KZnAs-type of crystal structure using a generalized gradient approximation of the density functional theory and the ab initio planewave pseudopotential method. These results are used to further calculate the phonon dispersions curves and the phonon density of states using a linear response approach based on the density functional theory. Using the electronic and phonon results, the electron–phonon coupling is computed to be of the intermediate strength of 0.78. In large part, this is contributed by the phonon modes dominated by the vibrations of Pt and As atoms. The superconducting critical temperature is estimated to be 1.9 K, in good accord with its experimental value of 2.4 K.     

DFT study on the structure and spectra of GasP5 cluster

In this paper, possible structures of GasP5 cluster were optimized by using density functional method with generalized gradient correction （B3LYP）. The electronic structure of the isomers with lower energy was studied. The most stable structure obtained for GasP5 is a distorted pentaprism. The Ga-P bond formed in the cluster is strongly ionic. Based on NBO analysis, an average value of 0.59 electron transfers from Gallium to Phosphorus. The bond length 2.33-2.43 is around the value in bulk GaP. The HOMO-LUMO gap is about 2.2 eV. The dipole moment and polarizability are calculated, and the IR and Raman spectra are also presented.     

Electronic plus phonon-exchange mechanism for high-temperature superconductivity in layered crystals

A general mathematical formulation is developed for calculating the effective electron-electron interaction in layered crystals like YBa₂Cu₃O_7−δ, and for finding the resulting superconducting transition temperatureT _c in such systems within the framework of the conventional BCS pairing arising from various possible excitations in the medium. This differs considerably from the usual case of an effective three-dimensional homogeneous system, and should be relevant in the calculation ofT _c for the new class of high-T _c perovskites in which oxygen deficiencies in Cu-O layers and their distribution in the crystal play a crucial role. The explicit form of the effective interactionV _jj(q _t,ω) in a given layerj in the unit cell of the crystal is found to be determined not only by the true polarization functionπ _j(q _t,ω) of that layer, but also of other layers. The exchange of electronic excitations of a nearby insulating layer by carriers in a conducting layer thus becomes possible to get highT _c, with or without the usual phonon exchange.     

Weak itinerant ferromagnetism and clean superconductivity in Y9Co7

We present low-temperature magnetic properties for a high-quality polycrystalline sample of the first ferromagnetic superconductor Y₉Co₇. The results of susceptibility and magnetization measurements show the coexistence of a weak itinerant ferromagnetic order with a Curie temperature of T_C ? 4.5 K and superconductivity below T_S = 3 K. Several electronic quantities and parameters characterizing the superconducting and normal state are calculated within the Ginzburg–Landau–Abrikosov–Gorkov theory. The data reveal clean limit superconductivity in Y₉Co₇ due to the good chemical purity and structural order of the specimen.     

Theoretical study of aging effects on LaNi5 tritium storage

The electronic structure and energy of La₂Ni₁₀H₁₂ and La₂Ni₁₀H₁₁He (He is at tetrahedral, octahedral or twelve-face polyhedral interstitials) double cells have been calculated using the density functional theory. Their equilibrium structure, energy bands, electronic density of states (DOS) and X-ray diffraction are presented and discussed. The results indicate the helium-3 produced due to the decay of tritium is most possibly sited at twelve-face polyhedral and octahedral interstices and changes the thermodynamic properties of LaNi₅ tritide system. The changes due to aging such as the reduction in the isotherm plateau pressure, increase of the isotherm plateau slope, and appearance of deeply trapped hydrogen are caused not only by the lattice expansion, but also by modification of the electronic structure due to the presence of He.     

Ground state and phonon spectrum of NiSi2

We have studied structural, electronic, elastic and dynamical properties of NiSi₂ by employing the plane wave pseudopotential method based on density functional theory within the local density approximation. The calculated lattice constant, bulk modulus and first-order pressure derivative of the bulk modulus are reported and compared with earlier available experimental and theoretical calculations. Numerical first-principles calculations of the elastic constants were used to calculate C₁₁, C₁₂ and C₄₄ for NiSi₂. The calculated electronic band structure has been compared with angle-resolved photoemission spectroscopy experimental data along the [100] and [111] symmetry directions. A linear response approach to density functional theory is used to derive the phonon dispersion curves and phonon partial density of states. Atomic displacement patterns for NiSi₂ at the Γ, X and L symmetry points are also presented.     

高温超导体电子结构和超导机理的角分辨光电子能谱研究

超导是一种奇异的宏观量子现象.100多年来,已发现的超导体主要分为两类:以金属或者合金为代表的常规超导体以及以铜氧化物和铁基高温超导体为代表的非常规超导体.常规超导体的超导机理能被BCS超导理论完美解释,但高温超导体的超导机理至今仍未达成共识,已经成为凝聚态物理领域中长期争论且充满挑战的重大科学问题.从实验上揭示非常规超导材料的微观电子结构,是理解其奇异正常态和超导电性机理、建立新理论的前提和基础.角分辨光电子能谱技术,由于可以实现对材料中电子的能量、动量和自旋的直接测量,在高温超导研究中发挥了重要的作用.本文综述了我们利用角分辨光电子能谱技术在铜氧化物和铁基高温超导体电子结构和超导机理研究中取得的一些进展,主要包括母体的电子结构、正常态的非费米液体行为、超导态的能带和超导能隙结构以及多体相互作用等.这些结果为理解铜氧化物和铁基高温超导体的物性及超导机理提供了重要的信息.     

Magnetism and superconductivity in ErNi2B2C

We have performed a series of neutron diffraction experiments from the magnetic order and the vortex lattice in single crystal ErNi₂B₂C. The incommensurate magnetic structure develops additional even harmonics below the ‘ferromagnetic’ ordering temperature, T _F of 2.3 K. This feature and the existence of rods of diffuse scattering suggest the development of ferromagnetic microdomain walls. The magnetic structure is very sensitive to the application of a magnetic field with changes in modulation vector and harmonic content. Studies of the vortex lattice show the presence of a 45° reorientation transition and a distorted hexagonal to square transition as a function of applied field. Further distortions of the vortex lattice occur at T _N, but no changes are seen at T _F.     

γ-TiAl中Nb和Mo合金化效应的第一性原理研究

基于密度泛函理论框架下的第一性原理离散变分(DV)和DMol方法研究了4d过渡金属元素在γ-TiAl 中的择优占位行为及其Nb和Mo的合金化效应.转移能的计算结果表明Y，Zr，Nb，Mo在γ-TiAl中有Ti占位倾向，而Tc，Ru，Rh和Pb则表现为Al占位倾向.通过对差分电荷密度、Mulliken轨道集居数以及态密度的分析表明Nb和Mo可以提高杂质元素与其近邻基体元素之间的相互作用和相应原子之间的键合强度，导致较强的固溶强化效应. 关键词： 密度泛函理论 第一性原理 电子结构     

Theoretical study of aging effects on LaNi<Subscript>5</Subscript> tritium storage

The electronic structure and energy of La₂Ni₁₀H₁₂ and La₂Ni₁₀H₁₁He (He is at tetrahedral, octahedral or twelve-face polyhedral interstitials) double cells have been calculated using the density functional theory. Their equilibrium structure, energy bands, electronic density of states (DOS) and X-ray diffraction are presented and discussed. The results indicate the helium-3 produced due to the decay of tritium is most possibly sited at twelve-face polyhedral and octahedral interstices and changes the thermodynamic properties of LaNi₅ tritide system. The changes due to aging such as the reduction in the isotherm plateau pressure, increase of the isotherm plateau slope, and appearance of deeply trapped hydrogen are caused not only by the lattice expansion, but also by modification of the electronic structure due to the presence of He.     

Reduction dependence of superconductivity in the end-member T′ cuprates

We have recently achieved superconductivity in T′-RE₂CuO₄ (RE: Pr, Nd, Sm, Eu, and Gd), using epitaxial thin films by metal organic decomposition. The key recipes to achieve superconductivity are low-P_O2 firing and subsequent vacuum reduction to minimize the amount of impurity oxygen atoms, which are very harmful to high-T_c superconductivity. In this article, we report our investigation on the reduction dependence of superconductivity of T′-RE₂CuO₄. For thin films, the amount of remnant O_ap atoms is difficult to evaluate but we propose that one good measure for this may be the c-axis lattice constant, which tells us whether the reduction is insufficient or excessive.     

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     

薄膜厚度对La1.85Sr0.15CuO4薄膜结构和超导电性的影响

使用直流同轴磁控溅射法,在SrTiO₃(STO)衬底上成功制备出c取向的La_1.85Sr_0.15CuO₄(LSCO)超导薄膜.通过电输运测量系统和X射线衍射仪研究了薄膜厚度对LSCO(x＝0.15)薄膜电学性质和晶体结构的影响.实验证明随着膜厚增加,(006)衍射峰的半高宽(Full Width at Half Maximum,FWHM)逐渐减小,薄膜的取向性增强,与此同时,薄膜的超导转变温 关键词： 1.85Sr_0.15CuO₄薄膜')" href="#">La_1.85Sr_0.15CuO₄薄膜 超导电性 晶体结构     

Ab initio studies on the electronic structure of CeSi5

We investigated the electronic properties of CeSi₅ by band structure calculation based on the density functional theory within LDA, LDA+U, and fully relativistic schemes. The calculated band structure scheme shows that the spin-orbit coupling splits the Ce 4f states into three manifolds. When the on-site Coulomb potential is added to the Ce-derived 4f orbitals, the degeneracy between the f orbitals would be lifted and they are split into lower Hubbard bands and upper Hubbard bands. It was found that quasiparticle mass enhancement inferred by comparing γ to the density of states (DOS) at the Fermi level indicates the effective mass of CeSi₅ is enhanced with the fully relativistic results.