Related papers: Ternary Bismuthide SrPtBi2: Computation and Experi…

Heat capacity, resistivity, and magnetic susceptibility measurements confirm bulk superconductivity in single crystals of BaIr$_2$P$_2$ (T$_c$=2.1K) and BaRh$_2$P$_2$ (T$_c$ = 1.0 K). These compounds form in the ThCr$_2$Si$_2$ (122)…

Among the family of TMDs, ReS2 takes a special position, which crystalizes in a unique distorted low-symmetry structure at ambient conditions. The interlayer interaction in ReS2 is rather weak, thus its bulk properties are similar to that…

First-principles simulations have been performed to investigate the phase stability of tantalum metal under high pressure and high temperature (HPHT). We searched its low-energy structures globally using our developed multi-algorithm…

Samarium hydrides, belonging to the broad class of lanthanide polyhydrides, have yet to be experimentally tested at high pressure. In this study, we use random structure searches to explore multiple possible stoichiometries and propose…

In this study, we present a thorough investigation into the superconducting state of the ruthenium-based ternary equiatomic compound ScRuSi. Our analysis combines experimental techniques, including muon spin rotation/relaxation ($\mu$SR)…

Recently, osmium diboride (OsB2) has attracted considerable attention as an incompressible and hard material. We investigate the structural property, elastic constants, and electronic structure of orthorhombic OsB2 by the first-principles…

The discovery of high-temperature superconductors remains a central challenge in materials science. Hydrogen-rich compounds are among the most promising candidates, as they can exhibit phonon-mediated superconductivity at elevated critical…

Silver-based chalcohalide anti-perovskites (CAP), Ag$_{3}$BC (B = S, Se; C = Cl, Br, I), represent an emerging family of energy materials with intriguing optoelectronic, vibrational and ionic transport properties. However, the structural…

A high-throughput screening using density functional calculations is performed to search for stable boride superconductors from the existing materials database. The workflow employs the fast frozen phonon method as the descriptor to…

Binary hydrides formed by the pnictogens of phosphorus, arsenic and antimony are studied at high pressures using first principles methods. Stable structures are predicted and their electronic, vibrational and superconducting properties are…

We have performed first principles study for bismuth crystal structure at pressure from 0~14 GPa based on structure search and quasi-harmonic approximation. A new stable phase with Pbcm symmetry is predicted by structure search method. We…

We report superconductivity in the ternary half-Heusler compound LuPtBi, with Tc = 1.0 K and Hc2 = 1.6 T. The crystal structure of LuPtBi lacks inversion symmetry, hence the material is a noncentrosymmetric superconductor. Magnetotransport…

Recent experiments showed the distinct observations on the transition metal ditelluride NiTe$_2$ under pressure: one reported a superconducting phase transition at 12 GPa, whereas another observed a sign reversal of Hall resistivity at 16…

We report the synthesis and systematic studies of a new layered ternary telluride TaPdTe5 with quasi-one-dimensional PdTe2 chains. This compound crystalizes in a layered orthorhombic structure with space group Cmcm. Analysis of its curved…

Cubic Pm-3n Nb3Sn0.92 superconductor (Tc ~ 16 K) was found to exhibit tetragonal instabilities at the superconducting state (T = 10 K). These instabilities are manifested through the appearance of reflections which are forbidden in the…

The link between crystal and electronic structure is crucial for understanding structure-property relations in solid-state chemistry. In particular, it has been instrumental in understanding topological materials, where electrons behave…

We have investigated the pressure-induced phase transition and superconducting properties of niobium disulfide (NbS$_2$) based on the density functional theory. The structures of NbS$_2$ at pressures from 0 to 200 GPa were predicted using…

We study the temperature and pressure dependence of the structural and electronic properties of the iron pnictide superconductor BaFe2As2. We use density functional theory based Born-Oppenheimer molecular dynamics simulations to investigate…

Following the identification of the pi bond in graphene, in this work, a pi bond constructed through side-to-side overlap of half-filled 6pz orbitals was observed in a non-carbon crystal of Pb1-xSnxSe (x=0.34) (PSS), a prototype topological…

Superconductivity in BaPtSb with the SrPtSb-type structure (space group $P\bar{6}m2$, $D_{3h}^1$, No. 187) is reported. The structure consists of a PtSb ordered honeycomb network that stacks along the $c$-axis so that spatial inversion…