相关论文: Electronic band structure, Fermi surface, structur…

In order to assist the search of new superconductors in iron selenide materials by intercalation, we calculate the crystal and electronic structures of MgOFeSe using the first-principles density functional theory. MgOFeSe is isotructural to…

The electronic energy structures and magnetic properties of layered superconductors $R$Ni$_2$B$_2$C, $R$Fe$_4$Al$_8$ and FeSe are systematically studied, by using the density functional theory (DFT). The calculations allowed us to reveal a…

Single crystal synchrotron X-ray diffraction as a function of temperature and pressure has revealed a complex biphase mixture in superconducting FeSe. Based on our experimental results we construct a phase diagram where structural behavior…

We present the results of paramagnetic LDA band structure calculations: band dispersions, densities of states and Fermi surfaces, for the new iron based high-temperature superconductor LiOHFeSe. Main structural motif providing bands in the…

High-quality polycrystalline SmFeAsO0.75 was synthesized with a superconducting transition width less than 1 K, and the electronic behavior was systematically studied by transport and specific heat measurements. An obvious superconducting…

We report the electronic structure and related properties of the superconductor Ta2PdSe5 as determined from density functional calculations. The Fermi surface has two disconnected sheets, both derived from bands of primarily chalcogenide p…

Li2FeSiO4 is an important alternative cathode for next generation Li-ion batteries due to its high theoretical capacity (330 mA h/g). However, its development has faced significant challenges arising from structural complexity and poor…

We present LDA band structure of novel hole doped high temperature superconductors (Tc~30K) KxFe2Se2 and CsxFe2Se2 and compare it with previously studied electronic structure of isostructural FeAs superconductor BaFe2As2 (Ba122). We show…

The layered iron superconductors are discussed using electronic structure calculations. The four families of compounds discovered so far, including Fe(Se,Te) have closely related electronic structures. The Fermi surface consists of…

Using the ab initio approaches, the comparative stability, structural, elastic, and electronic properties of three polymorphs of the superconducting disilicide YIr2Si2, which differ in the atomic configurations of [Ir2Si2] (or [Si2Ir2])…

The iron-based LaFeAsO$_{1-x}$F$_x$ recently discovered by Hosono's group is a fresh theoretical challenge as a new class of high-temperature superconductors. Here we describe the electronic structure of the material and the mechanism of…

In the family of iron-based superconductors, LaFeAsO-type materials possess the simplest electronic structure due to their pronounced two-dimensionality. And yet they host superconductivity with the highest transition temperature Tc=55K.…

By means of first-principle FLAPW-GGA calculations, we have investigated the electronic properties of the newly discovered layered quaternary systems SrFeAsF and CaFeAsF as parent phases for a new group of oxygen-free FeAs superconductors.…

Recently, new FeAs based high-temperature superconductors CaAFe4As4 (A=K, Rb, Cs) with a layered tetragonal crystal structure were synthesized (TC ~ 30 K). In this Letter, we report for the first time the band structures, Fermi surface…

First principles density functional calculations within the local spin density approximation (LSDA) and the generalized gradient approximation (GGA) are reported for pyrochlore Cd$_2$Os$_2$O$_7$ and Cd$_{2}$Re$_{2}$O$_7$. The transition…

The HfV$_2$Ga$_4$ compound was recently reported to exhibit unusual bulk superconducting properties, with the possibility of multiband behavior. To gain insight into its properties, we performed ab-initio electronic structure calculations…

We suggest that Cobalt-Oxychalcogenide layers constructed by vertex sharing CoA$_2$O$_2$ (A=S,Se,Te) tetrahedra, such as BaCoAO, are strongly correlated multi-orbital electron systems that can provide important clues on the cause of…

Inspired by the synthesis of the high-pressure Fm-3m LaH10 superconducting superhydride, systematic density functional theory (DFT) calculations are performed to study ternaries that could be derived from it by replacing two of the hydrogen…

Electronic structures of three superconducting rare-earth iron silicides (Lu;Y;Sc)2Fe3Si5 and non-superconducting Lu2Ru3Si5, adopting a tetragonal crystal structure (P4/mnc), have been calculated employing the full-potential local-orbital…

In the iron-based superconductors, understanding the relation between superconductivity and electronic structure upon doping is crucial for exploring the pairing mechanism. Recently it was found that in iron selenide (FeSe), enhanced…