相关论文: Ternary Bismuthide SrPtBi2: Computation and Experi…
Tin-based halide perovskites have emerged as promising lead-free alternatives for optoelectronic applications, yet their structural stability and phase behavior at finite temperatures remain challenging to predict. Here, we assess the…
The phase diagram and equation of state of dense nitrogen are of interest in understanding the fundamental physics and chemistry under extreme conditions, including planetary processes, and in discovering new materials. We predict several…
Trigonal PtBi$_2$ is a layered semimetal without inversion symmetry, featuring 12 Weyl points in the vicinity of the Fermi energy. Its topological Fermi arcs were recently shown to superconduct at low temperatures where bulk…
Motivated by the recent report of superconductivity above 200 K in ultra-dense hydrogen sulfide, we search for high-\tc\ conventional superconductivity in the phase diagram of the binary Li-S system, using {\em ab-initio} methods for…
The synthesis of materials in high-pressure experiments has recently attracted increasing attention, especially since the discovery of record breaking superconducting temperatures in the sulfur-hydrogen and other hydrogen-rich systems.…
A complicating factor in unraveling the theory of high-temperature (high-Tc) superconductivity is the presence of a "pseudogap" in the density of states, whose origin has been debated since its discovery [1]. Some believe the pseudogap is a…
The crystal structure and superconductivity of hexagonal BaPtAs are reported. Single-crystal X-ray diffraction, magnetization, electrical resistivity, and specific heat measurements were performed in this study. Two hexagonal structures…
We predicted a new ternary hydride Li$_2$SiH$_6$ at high pressures. A systematic structure search in Li$_2$SiH$_6$ compound reveals novel stable phases with intriguing electronic and phonon properties. It is found that Li$_2$SiH$_6$ is…
To accelerate development of innovative materials, their modelings and predictions with useful functionalities are of vital importance. Here, based on a recently developed crystal structure prediction method, we find a new family of stable…
Recent advances in theoretical structure prediction methods and high-throughput computational techniques are revolutionizing experimental discovery of the thermodynamically stable inorganic materials. Metastable materials represent a new…
We designed and investigated a series of ternary hydride compounds MXH$_{12}$ crystallizing in the cubic $Pm\overline{3}m$ structure as potential rare-earth and alkaline-earth superconductors. First-principles calculations were performed on…
Evolutionary crystal structure prediction searches have been employed to explore the ternary Li-F-H system at 300 GPa. Metastable phases were uncovered within the static lattice approximation, with LiF$_3$H$_2$, LiF$_2$H, Li$_3$F$_4$H,…
Group I/II materials exhibit unexpected structural phase transitions at high pressures, providing potential insight into the origins of elemental superconductivity. We present here a computational study of elemental barium and binary…
A new ternary intermetallic compound $\mathrm{Pr_2Rh_2Ga}$ was synthesized by arc-melting and was characterized by powder X-ray diffraction (PXRD), magnetization, heat capacity $\mathrm{C}_p(\textit{T})$, and electrical resistivity…
Layered bismuthides of the family ATM2Bi2 are showing very interesting structural and physical properties. Here, we report crystal growth and characterization of new ternary layered bismuthides: RbCd2Bi2, RbZn2Bi2 and KZn2Bi2. Single…
We have developed an efficient crystal structure prediction (CSP) method for desired chemical compositions, specifically suited for compounds featuring recurring molecules or rigid bodies. We applied this method to two metal chalcogenides:…
Recent advances in machine learning techniques have made it possible to use high-throughput screening to identify novel materials with specific properties. However, the large number of potential candidates produced by these techniques can…
In this study, we investigate the structural properties, chemical stability, and electronic, optical, and thermoelectric properties of $\mathrm{Sr_2PrSbO_6}$ using first-principles calculations based on Density Functional Theory (DFT). The…
Ir$_{1-x}$Pt$_x$Te$_2$ is an interesting system showing competing phenomenon between structural instability and superconductivity. Due to the large atomic numbers of Ir and Te, the spin-orbital coupling is expected to be strong in the…
Chalcogenide phase-change materials (PCMs) are important for nonvolatile memory and reconfigurable photonic technologies. The GeTe-Sb2Te3 mixture system, commonly referred to as GST, is the most well-known PCM family, but new PCMs are…