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We report the discovery of superconductivity at Tc = 3.7 K in the new ternary lithium silicide Li2IrSi3. The crystal structure of Li2IrSi3 consists of IrSi6 antiprisms connected by Si triangles, giving rise to a three dimensional framework…

First-principles calculations within the density functional theory (DFT) with GGA-PBE exchange-correlation scheme have been employed to predict the structural, the elastic and the electronic properties of newly discovered lithium silicide…

Here we report the structural, elastic, bonding, thermo-mechanical, optoelectronic and superconducting state properties of recently discovered XIr3 (X = La, Th) superconductors utilizing the density functional theory (DFT). The elastic,…

We study a newly predicted layered-ternary compound Ti4SiN3 in its {\alpha}- and {\beta}-phases. We calculate their mechanical, electronic and optical properties and then compare these with those of other compounds M4AX3 (M = V, Ti, Ta; A =…

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…

Since the discovery of high-temperature superconductivity in the thin-film FeSe/SrTiO$_3$ system, iron selenide and its derivates have been intensively scrutinized. Using ab initio density functional theory calculations we review the…

The electronic structures of R2Fe3Si5 (where R = Lu, Tm, Er, Tb, Yb) intermetallics have been calculated from first principles in local-spin density (LSDA) and LSDA + U approaches. The majority of rare-earth iron silicides, except for the…

We propose a new layered-ternary Ta4SiC3 with two different stacking sequences ({\alpha}- and {\beta}-phases) of the metal atoms along c axis and study their structural stability. The mechanical, electronic and optical properties are then…

The effects of lithium absorption on the crystal structure and electronic properties of IrSi3, a binary silicide with a noncentrosymmetric crystal structure, were studied. X-ray and neutron diffraction experiments revealed that hexagonal…

Electronic structures of orthorhombic ternary nickel silicides: superconducting Lu2Ni3Si5 and its non-superconducting counterpart, Y2Ni3Si5, have been calculated employing the fully-relativistic and full-potential local-orbital method…

In this paper, we have presented the density functional theory (DFT) based calculations performed within the first-principles pseudopotential method to investigate the physical properties of the newly discovered superconductor LaRu2As2 for…

The electronic structure in the new transition metal carbide Ti4SiC3 has been investigated by bulk-sensitive soft x-ray emission spectroscopy and compared to the well-studied Ti3SiC2 and TiC systems. The measured high-resolution Ti L, C K…

First-principles calculations were performed, and the results from the study of structural, electronic and elastic properties of zincblende III-arsenide binary compounds (BAs, AlAs, GaAs and InAs) are presented. These properties have been…

The electronic band structures of the new superconducting (with T_c up to 7.7K) ternary silicides M(A_{0.5}Si_{0.5})_2 (M= Ca, Sr, Ba; A= Al, Ga) in the AlB_2-type structure have been investigated using the full-potential LMTO method. The…

Here we report the synthesis and discovery of superconductivity in a novel ternary iridium-arsenide compound BaIr2As2. The polycrystalline BaIr2As2 sample was synthesized by a high temperature and high pressure method. Crystal structural…

Very recently (November, 2010, PRB, 82, 180520R) the first 122-like ternary superconductor KxFe2Se2 with enhanced TC ~ 31K has been discovered. This finding has stimulated much activity in search of related materials and triggered the…

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…

The topological Weyl semimetal CaSn3, belonging to the AuCu3 type cubic structure, is an important electronic system to investigate both from the point of view of fundamental physics and prospective applications. In this work, we have…

Very recently (November, 2010, PRB, 82, 180520R), the first ThCr2Si2-type ternary superconductor K0.8Fe2Se2 with enhanced TC ~ 31 K has been discovered. This finding has stimulated much activity in search for related materials and triggered…

Superconducting properties of the polycrystalline Zr2Ru3Si4 were investigated by the electrical resistivity, magnetization and specific heat. By these measurements, bulk superconductivity with transition temperature Tc = 5.5 K was…