相关论文: Ab initio Hartree-Fock with electronic correlation…
High-temperature superconductivity (HTSC) remains one of the most challenging and fascinating mysteries in condensed matter physics. Recently, superconductivity with transition temperature exceeding liquid-nitrogen temperature is discovered…
We performed ab initio lattice-dynamics calculations of frame-cluster dodecaborides ZrB12 and LuB12. As a whole, our calculated phonon frequencies and atom-projected density of states are consistent with the results of available…
A new ATSP2K module is presented for evaluating the electron density function of any multiconfiguration Hartree-Fock or configuration interaction wave function in the non relativistic or relativistic Breit-Pauli approximation. It is first…
We propose and demonstrate a microscopic way to analyze the frequency-dependent infrared conductivity: extraction of the electron self-energy from the inversion of experimentally measured infrared conductivity through the functional…
In contrast to conventional superconducting (SC) materials, superconductivity in high-temperature superconductors (HTCs) usually emerges in the presence of other fluctuating orders with similar or higher energy scales, thus instigating…
We propose a novel mechanism of superconductivity in MgB$_2$ based on the dynamic electronic structure of the $p\sigma$-orbitals coupled with $e_{2g}$ phonons. A nonconventional superconducting state is found to arise frome lectron-phonon…
With recent advances in the areas of nanostructure fabrication and molecular spintronics the idea of using single molecule magnets as building blocks for the next generation electronic devices becomes viable. A particular example represents…
The concept of electronic correlations plays an important role in modern condensed matter physics. It refers to interaction effects which cannot be explained within a static mean-field picture as provided by Hartree-Fock theory. Electronic…
Electronic correlations were long suggested not only to be responsible for the complexity of many novel materials, but also to form essential prerequisites for their intriguing properties. Electronic behavior of iron-based superconductors…
The structural, electronic and lattice dielectric properties of multiferroic TbMn$_2$O$_5$ are investigated using density functional theory within the generalized gradient approximation (GGA). We use collinear spin approximations and ignore…
Magnesium diboride MgB2 has been an extraordinarily hot research topic since the discovery of superconductivity below 40 K, due to the vast amount of unusual properties originating from the involvement in superconductivity of two sets of…
High-pressure electrical resistivity measurements reveal that the mechanical deformation of ultra-hard WB2 during compression induces superconductivity above 50 GPa with a maximum superconducting critical temperature, Tc of 17 K at 90 GPa.…
We present an ab initio study of core excitations of solid-state materials focussing on the role of electron-hole correlation. In the framework of an all-electron implementation of many-body perturbation theory into the exciting code, we…
We present a detailed investigation of Ba(Fe0.65Ru0.35)2As2 by transport measurements and Angle Resolved photoemission spectroscopy. We observe that Fe and Ru orbitals hybridize to form a coherent electronic structure and that Ru does not…
We study the new binary intermetallic superconductor MgB2 using high-resolution photo-emission spectroscopy. The superconducting-state spectrum measured at 5.4 K shows a coherent peak with a shoulder structure, in sharp contrast to that…
We calculate the tunneling density of states (DOS) of MgB2 for different tunneling directions, by directly solving the real-axis, two-band Eliashberg equations (EE). Then we show that the numeric inversion of the standard single-band EE, if…
Among numerous hypotheses, recently proposed to explain superconductivity in iron-based superconductors [1-9], many consider Fermi surface (FS) nesting [2, 4, 8, 10] and dimensionality [4, 9] as important contributors. Precise determination…
The upper critical field Hc2(T) for MgB2 is analyzed in terms of single and multi-band Eliashberg models. The relatively high value of Hc2(0) in the range of 14 to 18 Tesla can be understood, if a strongly coupled subgroup of heavy…
We performed point-contact spectroscopy on the binary superconductor MgB$_2$. The differential conductance shows gap-related structures which vary in width and position from contact to contact. The distribution of energy gaps shows a…
Rational design of artificial lattices yields effects unavailable in simple solids, and vertical superlattices of multilayer semiconductors are already used in optical sensors and emitters. Manufacturing lateral superlattices remains a much…