Related papers: Thermodynamic stability of Li-B-C compounds from f…
The effect of pressure on the structural properties of lanthanum sesquicarbide La2C3 (T_c = 13 K) has been investigated at room temperature by angle-dispersive powder x-ray diffraction in a diamond anvil cell. The compound remains in the…
We report a facile `metric' for the identification of structurally and dynamically (positive definite phonon structure) stable inorganic compounds. The metric considers charge-imbalance within the local substructures in crystalline…
The material $\alpha$-RuCl$_3$, with a two-dimensional Ru-honeycomb sublattice, has attracted considerable attention because it may be a realization of the Kitaev quantum spin liquid (QSL). Recently, a new honeycomb material,…
The dynamical stability of three-dimensional (3D) Lennard-Jones (LJ) crystals has been studied for many years. The face-centered-cubic and hexagonal close packed structures are dynamically stable, while the body-centered cubic structure is…
Lithium (Li) is a prototypical simple metal at ambient conditions, but exhibits remarkable changes in structural and electronic properties under compression. There has been intense debate about the structure of dense Li, and recent…
In this study, we explore lithium-doped stable molecular hydrogen structures by performing first-principles crystal structure searches across varying compositions in the Li-H system under high pressure. Our search reveals a cubic phase of…
The abundant chemical compositions in ternary hydrides bring much more possibility to explore high temperature superconductors under lower pressure. Here we constructed 115 ternary hydrides on the basis of the elements substitution using 16…
Critical temperature Tc of the Li2(Pd1-xPtx)3B was reported to be 7-8K for x=0 and 2.2-2.8K for x=1. In this article we present our preliminary results on behavior of magnetization-temperature curves with starting composition of Pd-B…
Rare-earth hydrides can exhibit high-temperature superconductivity under high pressure. Here, we apply a crystal structure prediction method to the current record-holding $T_c$ material, LaH$_{10}$, and a candidate for even higher $T_c$,…
Attractive interaction between spinless fermions in a two-dimensional lattice drives the formation of a topological superfluid. But the topological phase is dynamically unstable towards phase separation when the system has a high density of…
We discovered the enhancement of superconducting transition temperature, Tc, in yttrium sesquicarbide system with the maximum Tc of Tc=18K and their superconducting properties were discussed. The crystal structure of Y2C3 is the…
Metal-stuffed B$-$C compounds with sodalite clathrate structure have captured increasing attention due to their predicted exceptional superconductivity above liquid nitrogen temperature at ambient pressure. However, by neglecting the…
LaOBiPbS$_3$ is a kind of pnictogen-dichalcogenide layered compounds, which have recently been experimentally investigated as thermoelectric materials owing to their low thermal conductivity and high controllability of constituent elements.…
Silicon carbide is a hard, semiconducting material presenting many polytypes, whose behavior under extreme conditions of pressure and temperature has attracted large interest. Here we study the mechanical properties of 3C-SiC over a wide…
In this work, we have investigated the precursor effects to superconductivity in BaPb$_{0.75}$Bi$_{0.25}$O$_3$ using temperature dependent resistivity, x-ray diffraction technique and photoemission spectroscopy. The present compound…
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…
Binary metal sulfides are potential material family for exploring high Tc superconductors under high pressure. In this work, we study the crystal structures, electronic structures and superconducting properties of the Lu-S system in the…
The elastic and magnetic properties, thermodynamical stability, deviation from stoichiometry and order/disorder transformations of phases that are relevant to Be alloys were investigated using density functional theory simulations coupled…
We report a high-throughput ab-initio study of the thermodynamic and superconducting proper- ties of the recently synthesized XB$_3$C$_3$ clathrates. These compounds, in which boron and carbon form a sponge-like network of interconnected…
A new type of heavy transition metal carbide (TMC), Ru2C with a space group of p3 - m1(164) was synthesized experimentally at high pressurehigh temperature [J Phys. Condens. Matter. 2012 Sep 12; 24(36): 362202.] and it was consequently…