Related papers: Ternary Bismuthide SrPtBi2: Computation and Experi…
Crystal structure prediction remains a major challenge in materials science, directly impacting the discovery and development of next-generation materials. We introduce TCSP 2.0, a substantial evolution of our template-based crystal…
Fe, Mg, and O are among the most abundant elements in terrestrial planets. While the behavior of the Fe-O, Mg-O, and Fe-Mg binary systems under pressure have been investigated, there are still very few studies of the Fe-Mg-O ternary system…
Polycrystalline samples of LaNi2(Ge{1-x}P{x})2 (x = 0, 0.25, 0.50, 0.75, 1) were synthesized and their properties investigated by x-ray diffraction (XRD), heat capacity Cp, magnetic susceptibility chi, and electrical resistivity rho…
We present the ab initio supported discovery of two new Pu based intermetallic compounds, PuNiSn and PuPtSn. Using density functional theory, the formation energies within the relevant ternary phase diagrams were calculated to predict the…
We have carried out a first principles study of the elastic properties and electronic structure for two room-temperature stable Pt silicide phases, tetragonal alpha-Pt_2Si and orthorhombic PtSi. We have calculated all of the equilibrium…
The crystalline structures of lanthanum tetraboride, LaB4, under pressure are investigated using a genetic algorithm method coupled with first-principles calculations. We find two low-enthalpy phases for LaB4 as the thermodynamic ground…
The article addresses the possibility of alloy elements in MnBi which may modify the thermodynamic stability of the NiAs-type structure without significantly degrading the magnetic properties. The addition of small amounts of Rh and Mn…
The electronic properties of ScPdGe and ScPdSi, crystallizing in the hexagonal ZrNiAl and orthorhombic TiNiSi structures, respectively, are investigated. ScPdGe and ScPdSi are found to show bulk superconductivity below 0.9 and 1.7 K,…
A simulated annealing (SA) approach is employed in the determination of different tight binding (TB) sets of parameters for the nitride semiconductors AlN, GaN and InN, as well their limitations and potentialities are also discussed. Two…
Nematicity, defined as broken rotational symmetry, has recently been observed in competing phases proximate to the superconducting phase in the cuprate high temperature superconductors. Similarly, the new iron-based high temperature…
With the motivation of searching for new superconductors in the Mg-B system, we performed ab initio evolutionary searches for all the stable compounds in this binary system in the pressure range of 0-200 GPa. We found previously unknown,…
In the search for MgB2-like phonon-mediated superconductors we have carried out a systematic density functional theory study of the Ca-B system, isoelectronic to Mg-B, at ambient and gigapascal pressures. A remarkable variety of candidate…
Heat capacity, magnetic susceptibility, NMR, and resistivity of SrNi2P2 single crystals are presented, illustrating a purely structural transition at 325 K with no magnetism. Bulk superconductivity is found at 1.4 K. The magnitude of the…
High-entropy-alloy (HEA) superconductors are a new class of disordered superconductors. In this study, we investigate the robustness of superconducting states in HEA-type metal telluride (MTe; M = Ag, In, Sn, Pb, Bi) under high pressure.…
We report a 3D structure-based method of predicting protein-protein interaction partners. It involves screening for pairs of tetrahedra representing interacting amino acids at the interface of the protein-protein complex, with one…
We report the discovery of a family of ternary platinum phosphides APt3P (A = Ca, Sr and La), which crystallize in an antiperovskite-based structure closely related to that of the heavy fermion superconductor CePt3Si. All three phosphides…
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 =…
We present an ab initio study of the structural and electronic transport properties of tetrahedrite, Cu$_{12}$Sb$_4$S$_{13}$, in its high-temperature phase. We show how this complex compound can be seen as the outcome of an ordered…
Context: The Circular Restricted Three-Body Problem provides a fundamental framework for understanding resonant dynamics in binary star systems. Aims: We develop a unified Hamiltonian formulation for mean-motion resonances that encompasses…
YPtBi, a topological semimetal with very low carrier density, was recently found to be superconducting below $T_\mathrm{c} = 0.77$\,K. In the conventional theory, the nearly vanishing density of states around the Fermi level would imply a…