Superconductivity in hexagonal CeLaH under high pressure.

Recently, experimental observation has shown that the substitutional alloy (Ce,La)H can be successfully synthesized under high pressure, approximately 90-170 GPa, and become a superconductor with a high critical temperature () superconductivity in ternary rare-earth clathrate hydrides between 148-178 K. In this work, we theoretically simplified the hydride alloy (Ce,La)H, a compound in a series that could function as a potential superconductor, with CeLaH exhibiting strong electron-phonon coupling (EPC). The CeLaH alloy is scrutinized for its lattice dynamical stability in the pressure range of 100 to 150 GPa.

First-principles study on structural stabilities, mechanical properties, and biaxial strain-induced superconductivity in Janus MoWC monolayer.

The unique attributes of hydrophilicity, expansive surface groups, remarkable flexibility, and superior conductivity converge in MXene, a pioneering 2D material. Owing to MXene's exceptional properties, diverse strategies have been explored to enhance its characteristics. Janus MXene and stress-strain response considerations represent the primary avenues of interest today.

Phonon-mediated superconductivity in [Formula: see text] compounds: a crystal prediction via cluster expansion and particle-swarm optimization.

Investigating superconductivity represents one of the most significant phenomena in the field of condensed matter physics. Our simulations aim to elucidate the structures in the metallic state of MgMoB, which is essential for predicting their superconducting properties. By employing a first-principle cluster expansion and particle-swarm optimization, we have predicted the structures of MgMoB ternary alloys, including MgMoB, MgMoB, and MgMoB, and have determined their thermodynamically stable configurations under both atmospheric and high-pressure conditions.

Waste plastics derived nickel-palladium alloy filled carbon nanotubes for hydrogen evolution reaction.

Carbon nanotubes (CNTs) composed of bimetallic nickel-palladium (NiPd) nanoparticles encapsulated in graphitic carbon shells (NdPd@CNT) are prepared by the chemical vapour deposition method using waste polyethylene terephthalate (PET) plastic carbon sources and NiPd-decorated carbon sheets (NiPd@C) catalyst. The characterization results reveal that the face-centered cubic crystalline (fcc)-structured NiPd bimetallic alloy nanoparticles are encased by thin carbon nanotubes. The bimetallic synergism of NiPd nanoparticles actuates the outer CNT layers and accelerates the electrical conductivity, stimulating the electrochemical activity toward an effective hydrogen evolution reaction (HER).

Lattice dynamic stability and electronic structures of ternary hydrides La Y H first-principles cluster expansion.

Lanthanum hydride compounds LaH become stabilized by yttrium substitution under the influence of moderate pressure. Novel materials with a wide range of changes in the structural properties as a function of hydrogen are investigated by means of the first-principles cluster expansion technique. Herein, the new compounds La Y H, where 0 ≤ ≤ 1, are determined to adopt tetragonal structures under high-pressure with the compositions LaYH, LaYH, and LaYH.

Superconducting Gap of Pressure Stabilized (AlZr)H from Anisotropic Migdal-Eliashberg Theory.

Motivated by Matthias' sixth rule for finding new superconducting materials in a cubic symmetry, we report the cluster expansion calculations, based on the density functional theory, of the superconducting properties of AlZrH. The AlZrH structure is thermodynamically and dynamically stable up to at least 200 GPa. The structural properties suggest that the AlZrH structure is a metallic.

Stabilizing superconductivity of ternary metal pentahydride [Formula: see text] via electronic topological transitions under high pressure from first principles evolutionary algorithm.

We explored the phase stability of ternary pentahydride [Formula: see text] based on the first principles evolutionary algorithm. Here, we successfully search for a candidate structure up to 500 GPa. As a consequence, the possible stable structure of [Formula: see text] is found be to a monoclinic structure with space group Pm at a pressure of 50 GPa.

High-temperature superconductor of sodalite-like clathrate hafnium hexahydride.

Hafnium hydrogen compounds have recently become the vibrant materials for structural prediction at high pressure, from their high potential candidate for high-temperature superconductors. In this work, we predict [Formula: see text] by exploiting the evolutionary searching. A high-pressure phase adopts a sodalite-like clathrate structure, showing the body-centered cubic structure with a space group of [Formula: see text].

Effect of substitution on the superconducting phase of transition metal dichalcogenide Nb(Se[Formula: see text]S[Formula: see text])[Formula: see text] van der Waals layered structure.

By means of first-principles cluster expansion, anisotropic superconductivity in the transition metal dichalcogenide Nb(Se[Formula: see text]S[Formula: see text])[Formula: see text] forming a van der Waals (vdW) layered structure is observed theoretically. We show that the Nb(Se[Formula: see text]S[Formula: see text])[Formula: see text] vdW-layered structure exhibits minimum ground-state energy. The Pnnm structure is more thermodynamically stable when compared to the 2H-NbSe[Formula: see text] and 2H-NbS[Formula: see text] structures.

Stabilization and electronic topological transition of hydrogen-rich metal LiMoH under high pressures from first-principles predictions.

Regarded as doped binary hydrides, ternary hydrides have recently become the subject of investigation since they are deemed to be metallic under pressure and possibly potentially high-temperature superconductors. Herein, the candidate structure of LiMoH is predicted by exploiting the evolutionary searching. Its high-pressure phase adopts a hexagonal structure with P6/mcm space group.

Preferred oriented cation configurations in high pressure phases IV and V of methylammonium lead iodide perovskite.

A microscopic viewpoint of structure and dipolar configurations in hybrid organic-inorganic perovskites is crucial to understanding their stability and phase transitions. The necessity of incorporating dispersion interactions in the state-of-the-art density functional theory for the [Formula: see text] perovskite (MAPI) is demonstrated in this work. Some of the vdW methods were selected to evaluate the corresponding energetics properties of the cubic MAPI with various azimuthally rotated MA organic cation orientations.

Route to high-[Formula: see text] superconductivity of [Formula: see text] via strong bonding of boron-carbon compound at high pressure.

We have analyzed the compositions of boron-carbon system, in which the [Formula: see text] compound is identified as structural stability at high pressure. The first-principles calculation is used to identify the phase diagram, electronic structure, and superconductivity of [Formula: see text]. Our results have demonstrated that the [Formula: see text] is thermodynamically stable in the diamond-like [Formula: see text] structure at a pressure above 244 GPa, and under temperature also.

Theoretical predictions for low-temperature phases, softening of phonons and elastic stiffnesses, and electronic properties of sodium peroxide under high pressure.

High-pressure phase stabilities up to 600 K and the related properties of NaO under pressures up to 300 GPa were investigated using first-principles calculations and the quasi-harmonic approximation. Two high-pressure phases of NaO that are thermodynamically and dynamically stable were predicted consisting of the 2 (distorted 6̄2) and the 2/ structures, which are stable at low temperature in the pressure range of 0-22 GPa and 22-28 GPa, respectively. However, the 6̄2 and structures become the most stable instead of the 2 and 2/ structures at the elevated temperatures, respectively.

Ground-state structure of semiconducting and superconducting phases in xenon carbides at high pressure.

The 'missing Xe paradox' is one of the phenomena at the Earth's atmosphere. Studying the 'missing Xe paradox' will provide insights into a chemical reaction of Xe with C. We search the ground-state structure candidates of xenon carbides using the Universal Structure Predictor: Evolutionary Xtallography (USPEX) code, which has been successfully applied to a variety of systems.

Structural prediction of host-guest structure in lithium at high pressure.

Ab initio random structure searching (AIRSS) technique is used to identify the high-pressure phases of lithium (Li). We proposed the transition mechanism from the fcc to host-guest (HG) structures at finite temperature and high pressure. This complex structural phase transformation has been calculated using ab initio lattice dynamics with finite displacement method which confirms the dynamical harmonic stabilization of the HG structure.

The High-Pressure Superconducting Phase of Arsenic.

Ab initio random structure searching (AIRSS) technique is predicted a stable structure of arsenic (As). We find that the body-centered tetragonal (bct) structure with spacegroup I4/acd to be the stable structure at high pressure. Our calculation suggests transition sequence from the simple cubic (sc) structure transforms into the host-guest (HG) structure at 41 GPa and then into the bct structure at 81 GPa.