相关论文: Lone Pair Effect, Structural Distortions and Poten…
Recently CsTlCl3 and CsTlF3 perovskites were theoretically predicted to be potential superconductors if they are optimally doped. The synthesis of these two compounds, together with a complete characterization of the samples are reported.…
Materials with strong spin-orbit coupling have attracted attention following the prediction and subsequent discovery of strong two- and three-dimensional topological insulators in which a topological property of the bulk band structure of…
PbTiO3 has the highest tetragonal distortion (c/a=1.064) and highest spontaneous polarization among perovskite titanates. But, it is hazardous and hence one needs to reduce Pb content by substituting or reducing Pb content for use in…
A possibility for a new family of intermetallic perovskite superconductors Sc3XB, with X = Tl, In, Ga and Al, is presented as a result of KKR electronic structure and pseudopotential phonon calculations. The large values of computed…
Superconductors with noncentrosymmetric crystal structures such as Li2T3B(T:Pd,Pt) have been the focus of in-depth research with their parity mixing nature. In this study, we focused our research on non-magnetic impurity effect in Li2T3B…
Topological superconductivity is the quantum condensate of paired electrons with an odd parity of the pairing function. One of the candidates is the triplet pairing superconductor derived from topological insulator Bi2Se3 by chemical…
We report on the crystal growth and characterization of ABi3 (A=Ba,Sr) superconductors. Single crystals of both compounds were grown by the self-flux technique. BaBi3 crystallized in a tetragonal structure with space group P4/mmm and SrBi3…
In ABO3 perovskites, oxygen octahedron rotations are common structural distortions that can promote large ferroelectricity in BiFeO3 with an R3c structure [1], but suppress ferroelectricity in CaTiO3 with a Pbnm symmetry [2]. For many…
We theoretically study the superconducting properties of multi-band two-dimensional transition metal oxide superconductors by analyzing not only the role played by conventional singlet pairings, but also by the triplet order parameters,…
A new superconductor (Na0.25K0.45)Ba3Bi4O12, having an A-site-ordered double perovskite structure, with a maximum Tc ~ 27 K has very recently been discovered through hydrothermal synthesis at 593 K. The structural, elastic, electronic, and…
BaBiO$_3$ is a charged ordered Peierls-like perovskite well known for its superconducting properties upon K or Pb doping. We present a study on the transport and electronic properties of BaBiO$_3$ perovskite with strong Bi-deficiency. We…
The electronic structure and energetic stability of A$_2$BX$_6$ halide compounds with the cubic and tetragonal variants of the perovskite-derived K$_2$PtCl$_6$ prototype structure are investigated computationally within the frameworks of…
We use density functional theory methods to study the electronic structures of a series of $s-p$ cubic perovskites $ABX_{3}$: the experimentally available SrBiO$_{3}$, BaBiO$_{3}$, BaSbO$_3$, CsTlF$_{3}$, and CsTlCl$_{3}$, as well as the…
Several decades after the discovery of superconductivity in bismuthates, the strength of their electron-phonon coupling and its evolution with doping remain puzzling. To clarify these issues, polycrystalline hole-doped…
Monoclinic crystal structure of the undoped BaBiO3 can be described as a cubic perovskite distorted by a frozen breathing and tilting phonon modes of BiO6 octahedra. The phonon mode softening is experimentally observed [M. Braden et al.,…
The observance of vortex and anti-vortex effects in bulk crystals can prove the existence of phase-disordered superconductivity in the bulk. To gain insights into the mechanisms that govern superconducting transition in copper oxide…
The effect of Li substitution for Mg and of Li-C co-substitution on the superconducting properties and crystal structure of MgB2 single crystals has been investigated. It has been found that hole doping with Li decreases the superconducting…
Mixed-valent perovskite oxides based on BaBiO3 (BBO) are, like cuperates, well-known high-Tc superconductors. Recent ab inito calculations have assigned the high-Tc superconductivity to a correlation-enhanced electron--phonon coupling…
Sub-oxides with the anti-perovskite structure constitute a large part of the interstitial stabilized compounds with novel chemical and physical properties, especially in the systems containing rare earth elements and/or early transition…
The discovery of high temperature superconductivity in cuprates was possible only through an intimate knowledge of perovskite oxides which have been synthesized and characterized for decades at the IBM in the Z\"urich laboratoty. Especially…