Related papers: Ternary Bismuthide SrPtBi2: Computation and Experi…
Very recently the new low-temperature (TC ~ 3K) superconductor (SC) SrPd2Ge2 has been reported. This compound is isostructural with curently intensively studied group of so-called "122" SC's (based on tetragonal AM2Pn2 phases, where A are…
We report the experimental and theoretical study on magnetic nature of Bi3Ni system. The structure is found to be orthorhombic (Pnma) with lattice parameters a = 8.879{\AA} b = 4.0998{\AA} and c = 4.099{\AA}. The title compound is…
The properties of Pt-based materials can be intriguing due to the importance of spin-orbit coupling for Pt. Herein, we report four new phases with formulas M3Pt23Ge11 (M = Ca, Sr, Ba and Eu), which adopt the same structure type as…
Topological materials are often associated with exceptional thermoelectric properties. Orthorhombic BaMnSb2 is a topological semimetal consisting of alternating layers of Ba, Sb, and MnSb. A recent experiment demonstrates that BaMnSb2 has a…
We use ab initio global structural prediction, and specifically the minima hopping method, to explore the periodic table in search of novel oxide phases. In total, we study 183 different compositions of the form MXO2, where M=(Cu, Ag, Au)…
Strontium titanate (SrTiO3) is regarded as an essential material for oxide electronics. One of its many remarkable features is subtle structural phase transition, driven by antiferrodistortive lattice mode, from a high-temperature cubic…
The structural, elastic, and electronic properties of ReN$_{2}$ are investigated by first-principles calculations with density functional theory. The obtained orthorhombic $Pbcn$ structure is energetically the most stable structure at…
First-principles crystal structure search is performed to predict novel rubidium poly-nitrogen materials at high pressure by varying the stoichiometry, i. e. relative quantities of the constituent rubidium and nitrogen atoms. Three…
We present an ensemble machine-learning approach for composition-based, structure-agnostic screening of candidate superconductors among ternary hydrides under high pressure. Hydrogen-rich hydrides are known to exhibit high superconducting…
$Pb_{0.4}Bi_{1.6}Sr_2CaCu_2O_{8+x}$ ($Bi(Pb)-$2212) single crystal samples were studied using transmission electron microscopy (TEM), $ab-$plane ($\rho_{ab}$) and $c-$axis ($\rho_c$) resistivity, and high resolution angle-resolved…
Recently, the two dimensional (2D) materials have become a potential candidates for various technological applications in spintronics and optoelectronics. In the present study, the structural, electronic, and phase stability of 2D layered…
Considerable excitement has been caused recently by the discovery that the binary boride system with stoichiometry MgB2 is superconducting at the remarkably high temperature of 39 K (1). This potentially opens the way to even higher Tc…
The intermetallic compound TlBi$_2$ crystallizes in the MgB$_2$ structure and becomes superconducting below 6.2 K. Considering that both Tl and Bi have heavy atomic masses, it is puzzling why TlBi$_2$ is a conventional phonon-mediated…
The physical properties and structural evolution of the 122-type solid solution BaNi2(Ge1-xPx)2 are reported. The in-plane X-X (X = Ge1-xPx) dimer formation present in the end member BaNi2Ge2, which results in a structural transition to…
We outline how pairs of strongly immiscible elements, referred to here as antagonistic pairs, can be used to synthesize ternary compounds with quasi-reduced dimensional motifs. By identifying third elements that are compatible with a given…
Magnetic topological materials LnSbTe (Ln = lanthanide) have attracted intensive attention because of the presence of interplay between magnetism, topological, and electron correlations depending on the choices of magnetic Ln elements.…
BaPd2As2 belongs to 122 pnictide group, famous for exhibiting superconductivity at high temperatures and other electronic correlations. Unlike the 122 iron arsenides, BaPd2As2 exhibits superconductivity at low temperature when realized in…
Pressure not only provides a powerful way to tune the crystal structure of transition metal dichalcogenides (TMDCs) but also promotes the discovery of exotic electronic states and intriguing phenomena. Structural transitions from the…
By means of the first-principles calculations, we have studied in details the structural, elastic and electronic properties of the new tetragonal CaBe2Ge2-type 5.2K superconductor SrPt2As2 in comparison with two hypothetical SrPt2As2…
Successful scientific applications of large-scale molecular dynamics often rely on automated methods for identifying the local crystalline structure of condensed phases. Many existing methods for structural identification, such as Common…