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.     

Structure and superconductivity in the ternary silicide CaAlSi

Using the linear response-linearized Muffin-tin orbital (LR-LMTO) method, we study the electronic band structure, phonon spectra, electron-phonon coupling and superconductivity for c-axis ferromagnetic-like (F-like) and antiferromagnetic-like (AF-like) structures in ternary silicide CaAlSi. The following conclusions are drawn from our calculations. If Al and Si atoms are assumed to arrange along the c axis in an F-like long-range ordering (-Al-Al-Al-and-Si-Si-Si-), one could obtain the ultrasoft B_1g phonon mode and thus very strong electron-phonon coupling in CaAlSi. However, the appearance of imaginary frequency phonon modes indicates the instability of such a structure. For Al and Si atoms arranging along the c axis in an AF-like long-range ordering (-Al-Si-Al-), the calculated electron-phonon coupling constant is equal to 0.8 and the logarithmically averaged frequency is 146.8 K. This calculated result can correctly yield the superconducting transition temperature of CaAlSi by the standard BCS theory in the moderate electron-phonon coupling strength. We propose that an AF-like superlattice model for Al (or Si) atoms along the c direction may mediate the inconsistency estimated from theory and experiment, and explain the anomalous superconductivity in CaAlSi.      

三元硅化物CaAlSi的结构和超导电性

应用线性响应的线性糕模轨道方法计算AlB₂型结构的新超导体CaAlSi的电子能带、声子谱及电子-声子耦合常数，并讨论了它们的超导电性.通过比较两种结构模型的计算结果可以看出：若CaAlSi中Al，Si原子沿c轴方向以—Al—Al—Al—(或—Si—Si—Si—) 排列，低频B_1g模式的声子频率沿A-L方向出现虚频, 使得这种结构处于不稳定状态，电子-声子耦合表现异常增大；若Al，Si原子沿c轴     

三元硅化物CaAISi的结构和超导电性

应用线性响应的线性糕模轨道方法计算AlB2型结构的新超导体CaAlSi的电子能带、声子谱及电子-声子耦合常数，并讨论了它们的超导电性．通过比较两种结构模型的计算结果可以看出：若CaAISi中Al，si原子沿c轴方向以-Al-Al-A1-,（或-Si-Si-Si-）排列，低频B1g模式的声子频率沿A-L方向出现虚频，使得这种结构处于不稳定状态，电子-声子耦合表现异常增大；若Al，si原子沿c轴方向以-Al-si-A1-排列，声子振动模式的增加消除了低频声子的异常软化,由此计算得到的声子对数平均频率增大为147K，电子-声子耦合常数A=0．80,用中等耦合强度的Bardeen-Cooper-Schrieffer理论可合理解释其超导电性。     

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 and experimental investigation on structural and electronic properties of Al/O/Al,O-doped WS2

Effects of the doping atom (O, Al, and (Al, O)) on structural and electronic properties of the monolayer WS₂ have been studied by using first-principles calculations. Results show that the covalent character of W–S bonding has been enhanced after doping. Meanwhile, W–O, Al–S and W–S bonds of (Al, O) co-doped WS₂ monolayer have higher covalent character compared with O-doped and Al-doped WS₂ monolayer of this work. After doping with Al (or Al, O) atoms, Fermi level moves close to the valence band and the dopant atoms produce the defect energy levels, indicating that Al doped and (Al, O) co-doped WS₂ monolayer both have p-type conductivity. O-doped and (Al, O) co-doped WS₂ ultrathin films was prepared on Si substrates. Results of Raman spectra show the formation of the O-doped and (Al, O) co-doped WS₂ films. Moreover, compared with the pure WS₂, the approximate reduction of 0.43 eV and 0.46 eV for W 4f and S 2p in binding energy after (Al, O) co-doped shows that p-type doping of (Al, O) co-doped WS₂ has been verified.     

Structures,stabilities, and electronic properties of F-doped Sin （n=1～12） clusters：Density functional theory investigation

The geometries, stabilities, and electronic properties of FSin （n=1～12） clusters are systematically investigated by using first-principles calculations based on the hybrid density-functional theory at the B3LYP/6-311G level. The geometries are found to undergo a structural change from two-dimensional to three-dimensional structure when the cluster size n equals 3. On the basis of the obtained lowest-energy geometries, the size dependencies of cluster properties, such as averaged binding energy, fragmentation energy, second-order energy difference, HOMO–LUMO （highest occupied molecular orbital–lowest unoccupied molecular orbital） gap and chemical hardness, are discussed. In addition, natural population analysis indicates that the F atom in the most stable FSin cluster is recorded as being negative and the charges always transfer from Si atoms to the F atom in the FSin clusters.     

Theoretical studies of superconductivity in doped BaCoSO

We investigate superconductivity that may exist in the doped BaCoSO, a multi-orbital Mott insulator with a strong antiferromagnetic ground state. The superconductivity is studied in both t-J type and Hubbard type multi-orbital models by mean field approach and random phase approximation (RPA) analysis. Even if there is no C₄ rotational symmetry, it is found that the system still carries a d-wave like pairing symmetry state with gapless nodes and sign changed superconducting order parameters on Fermi surfaces. The results are largely doping insensitive. In this superconducting state, the three \({t_{{2_g}}}\) orbitals have very different superconducting form factors in momentum space. In particular, the intra-orbital pairing of the \({d_{{x^2} - {y^2}}}\) orbital has an s-wave like pairing form factor. The two methods also predict very different pairing strength on different parts of Fermi surfaces. These results suggest that BaCoSO and related materials can be a new ground to test and establish fundamental principles for unconventional high temperature superconductivity.     

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.     

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     

Unconventional superconductivity pairing induced by antiferromagnetic spin fluctuations in layered organic superconductors

The unconventional character of the superconductivity in organic compounds κ-(ET)₂X is ascribed to an antiferromagnetic spin fluctuation induced pairing. Since the band structure involves two bands (±), we assume that the large amplitude spin fluctuations arise from the band with the best nesting properties (band +), while superconductivity pairing occurs in the other band (-).We show that the nesting properties may mimic either a chemical pressure (deuterization) or a hydrostatic one. Indeed, a change of the nesting ratio t₁/t₂, according to our model, induces a modification of the Fermi surface topology. The spin fluctuations strength in the system is affected and consequently the calculated effective coupling constant of superconductivity for the even-parity singlet pairing channel. Our theory appears to be qualitatively consistent with major experimental reports.