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In 2012, we discovered superconductivity in Bi4O4S3 and LaO1-xFxBiS2, whose crystal structures are composed of alternate stacks of a BiS2-type conduction layer and a blocking layer. Since the discovery, many related superconductors and…
We investigate the superconducting-gap anisotropy in one of the recently discovered BiS$_2$-based superconductors, NdO$_{0.71}$F$_{0.29}$BiS$_2$ ($T_c$ $\sim$ 5 K), using laser-based angle-resolved photoemission spectroscopy. Whereas the…
We review the current situation in the theory of superconducting and transport properties of MgB2. First principle calculations of of the electronic structure and electron-phonon coupling are discussed and compared with the experiment. We…
A brief review of optical and Raman studies on the Fe-based superconductors is given, with special emphasis on the competing phenomenon in this system. Optical investigations on ReFeAsO (Re=rare-earth element) and AFe$_2$As$_2$…
We have performed ab initio LDA calculations of electronic structure of newly discovered prototype high-temperature superconductors AFe_2As_2 (A=Ba,Sr) and compared it with previously calculated electronic spectra of ReOFeAs…
In this work, we have studied the electronic structure of a promising thermoelectric half-Heusler FeVSb using FP-LAPW method and SCAN meta-GGA including spin-orbit coupling. Using the obtained electronic structure and transport calculations…
BAs is III-V semiconductor with ultra-high thermal conductivity, but many of its electronic properties are unknown. This work applies predictive atomistic calculations to investigate the properties of BAs heterostructures, such as strain…
Angle resolved photoemission spectroscopy (ARPES) reveals the features of the electronic structure of quasi-two-dimensional crystals, which are crucial for the formation of spin and charge ordering and determine the mechanisms of…
Crystal structure and physical properties of the novel BiS2-based layered superconductors are briefly reviewed. Superconductivity in the BiS2-based layered compounds is induced by electron doping into the BiS2 conduction layers. The…
We identify the driving mechanism of the gigantic Seebeck coefficient in FeSb$_2$ as the phonon-drag effect associated with an in-gap density of states that we demonstrate to derive from excess iron. We accurately model electronic and…
We describe the correlated electronic structure of a prototype Fe-pnictide superconductor, $SmO_{1-x}F_{x}FeAs$, using LDA+DMFT. Strong, multi-orbital electronic correlations generate a low-energy pseudogap in the undistorted phase, giving…
A density functional theory study of the BiS$_{2}$ superconductors containing rare-earths: \textit{Ln}O$_{1-x}$F$_{x}$BiS$_{2}$ (\textit{Ln} = La, Ce, Pr, and Nd) is presented. We find that CeO$_{0.5}$F$_{0.5}$BiS$_{2}$ has competing…
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…
On experimental side, BaFe$_2$As$_2$ without doping has been made superconducting by applying appropriate pressure (2-6 GPa). Here, we use a full-potential linearized augmented plane wave method within the density-functional theory to…
We report first-principles calculations of the electronic band structure and lattice dynamics for the new superconductor MgB$_{2}$. The excellent agreement between theory and our inelastic neutron scattering measurements of the phonon…
We investigated the electronic structure and superconducting properties of single-crystalline LaCuSb$_2$. The resistivity, magnetization, and specific heat measurements showed that LaCuSb$_2$ is a bulk superconductor. The observed…
We present results of it ab initio LDA calculations of electronic structure of "next generation" layered ironpnictide High-Tc superconductor LiFeAs (Tc=18K). Obtained electronic structure of LiFeAs is very similar to recently studied…
This study uses the Density Functional Theory to explore the pressure dependent properties of hexagonal BeB2C. The metallic nature of BeB2C was substantiated at ambient pressure, with pressure induced alterations in electronic band…
Electronic structures of superconducting ternaries: La3Ni4Si4, La3Ni4Ge4, La3Pd4Si4, La3Pd4Ge4, and their non-superconducting counterpart, La3Rh4Ge4, have been calculated employing the full-potential local-orbital method within the density…
We report a detailed study of the electronic and structural properties of the 39K superconductor \mgbtwo and of several related systems of the same family, namely \mgalbtwo, \bebtwo, \casitwo and \cabesi. Our calculations, which include…