Related papers: First-Principles Analysis on Structural Transition…

A review is given for the theoretical framework to give a reliable prediction of the superconducting transition temperature Tc from first principles, together with a practical strategy for its application to actual materials with…

We present thermodynamic, structural and transport measurements on Ba(Fe0.973Cr0.027)2As2 single crystals. All measurements reveal sharp anomalies at ~ 112 K. Single crystal x-ray diffraction identifies the structural transition as a first…

As an aid to the development of hydrogen separation membranes, we predict the temperature dependent phase diagrams using first principles calculations combined with thermodynamic principles. Our method models the phase diagram without…

We present a first-principles investigation of electronic structure, lattice dynamics, and electron-phonon coupling of NiAs-type structure FeZnSb$_2$ and the isostructural parent compound FeSb within the framework of density functional…

We show that the diagonal elements of the second-order reduced density matrix (RDM2) can be chosen as basic variables for describing the superconducting state, instead of the off-diagonal elements of the RDM2 that are usually adopted as…

We study the diamagnetism induced by thermal fluctuations above the superconducting transition of the iron pnictide Ba(Fe$_{1-x}$Ni$_x$)$_2$As$_2$ with different doping levels. The measurements are performed with magnetic fields up to 7 T…

BaNi$_2$As$_2$, with a first order phase transition around 131 K, is studied by the angle-resolved photoemission spectroscopy. The measured electronic structure is compared to the local density approximation calculations, revealing similar…

Platelet-like single crystals of the Ca(Fe1-xCox)2As2 series having lateral dimensions up to 15 mm and thickness up to 0.5 mm were obtained from the high temperature solution growth technique using Sn flux. Upon Co doping, the c-axis of the…

The electronic structure and physical properties of the pnictide compound families $RE$OFeAs ($RE$ = La, Ce, Pr, Nd, Sm), $A$Fe$_{2}$As$_{2}$ ($A$ = Ca, Sr, Ba, Eu), LiFeAs and FeSe are quite similar. Here, we focus on the members of the…

Recently, new layered superconductors having a BiS2-type conduction layer have been discovered. NdO1-xFxBiS2 is a typical BiS2-based superconductor with a maximum Tc of 5.4 K. In this study, the effect of element substitution within the…

We investigate the electronic state and structure transition of BaNi2As2, which shows a similar superconducting phase diagram as Fe-based superconductors. We construct the ten-orbital tight-binding model for BaNi2As2 by using the maximally…

We applied $ab$ $initio$ phonon analysis to layered titanium-oxypnictides, Na$_2$Ti$_2Pn_2$O ($Pn$ = As, Sb), and found a clear contrast between the cases with lighter/heavier pnictogen in comparisons with experiments. The result completely…

NaSn2P2 is a recently discovered superconducting system belonging to a particular class of materials with van der Waals structure. There is enormous interest in such compounds because of their intriguing electrical, optical, chemical,…

High resolution magnetization measurements performed in a high quality Ba_(1-x)K_xFe2As2 single crystal allowed to determine the diamagnetism induced above the superconducting transition by thermally activated Cooper pairs. These data,…

Raman spectra of polycrystalline NdFeAsO1-xFx (x=0.0, 0.1, 0.2) compound have been systematically investigated as functions of temperature and fluorine concentration. Scanning electron microscopic and Raman microscopic characterization…

All solid phases of bismuth under pressure, but one, have been experimentally found to superconduct. From Bi-I to Bi-V, avoiding Bi-IV, they become superconductors and perhaps Bi-IV may also become superconductive. To investigate the…

We investigate the superconducting behaviour of Bi doped Pb. Pure lead shows type-I behaviour entering an intermediate state in a magnetic field. High dopings of Bi ($>$3%) lead to type-II behaviour showing a mixed state, where the magnetic…

The density functional theory for superconductors developed in the preceding article [cond-mat/0408685] is applied to the calculation of superconducting properties of several elemental metals. In particular, we present results for the…

Single crystals of Bi$_{2} $Rh$ _{3}$S$ _{2}$ and Bi$_{2} $Rh$ _{3.5}$S$ _{2}$ were synthesized by solution growth and the crystal structures, thermodynamic and transport properties of both compounds were studied. In the case of Bi$_{2}…

We have successfully synthesized a new BiS2-based superconductor NdOBiS2 with F-doping. This compound is composed of superconducting BiS2 layers and blocking NdO layers, which indicates that the BiS2 layer is the one of the common…