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View article: Quantum criticality at the end of a pseudogap phase in superconducting infinite-layer nickelates
Quantum criticality at the end of a pseudogap phase in superconducting infinite-layer nickelates Open
In many unconventional superconductors, the strange-metal regime is thought to emerge from quantum criticality, yet in cuprates this link is obscured by the enigmatic pseudogap. Superconducting infinite-layer nickelates provide a new arena…
View article: Pressure-Induced Structural Stabilities and Superconductivity in Rhodium Borides
Pressure-Induced Structural Stabilities and Superconductivity in Rhodium Borides Open
Transition metal borides have garnered significant research interest due to their versatile properties, including superconductivity and exceptional hardness. This study examines the stable crystal structures of Rhodium-Boron (Rh-B) compoun…
View article: Pressure-Induced Graphene-like Si Layer in Ductile RuSi2 with Ambient-Pressure Superconductivity and High Hardness
Pressure-Induced Graphene-like Si Layer in Ductile RuSi2 with Ambient-Pressure Superconductivity and High Hardness Open
Of particular interest is the serendipity of distinctive nonmetallic layered frameworks with the stoichiometry of 1:2 in the binary metallic compounds within inorganic chemistry and materials science. This not only gives rise to the unexpe…
View article: Exploration of the crystal structures and electronic features of Y<sub>2</sub>O<sub>3</sub>:Er and Y<sub>2</sub>O<sub>3</sub>:Er,Yb crystals: a first-principles study
Exploration of the crystal structures and electronic features of Y<sub>2</sub>O<sub>3</sub>:Er and Y<sub>2</sub>O<sub>3</sub>:Er,Yb crystals: a first-principles study Open
The Er 3+ doped Y 2 O 3 (Y 2 O 3 :Er) and Er 3+ , Yb 3+ co-doped Y 2 O 3 (Y 2 O 3 :Er,Yb) have attracted considerable attention due to their outstanding optical properties. However, the crystal structures underlying their electronic featur…
View article: Ternary Na-P-H superconductor under high pressure
Ternary Na-P-H superconductor under high pressure Open
Most of the H-rich superconductors have so far been discovered to be clathrate structures. Several clathrate hydrides, including H3S, LaH10, and CaH6, were predicted to be excellent superconductors through structural searches and were late…
View article: An unexpectedly stable Y2B5 compound with the fractional stoichiometry under ambient pressure
An unexpectedly stable Y2B5 compound with the fractional stoichiometry under ambient pressure Open
Boron-rich yttrium borides are an exceptional group of compounds not only with excellent mechanical properties, but also with particular superconducting and thermoelectric properties. Although the Y–B compounds with integral components hav…
View article: Exploring high pressure structural transformations, electronic properties and superconducting properties of MH2 (M = Nb, Ta)
Exploring high pressure structural transformations, electronic properties and superconducting properties of MH2 (M = Nb, Ta) Open
The high-pressure structures and properties of MH2 (M = Nb, Ta) are explored through an ab initio evolutionary algorithm for crystal structure prediction and first-principles calculations. It is found that NbH2 undergoes a phase transition…
View article: Geochemical prospecting of polymetallic mineralization in Gimbi-Nejo area, West Ethiopia
Geochemical prospecting of polymetallic mineralization in Gimbi-Nejo area, West Ethiopia Open
It is strongly believed that tremendous resources of precious metals and oxides are hidden in the West Ethiopian region. The present work presents a significant test to conduct oriented geochemical mapping for forty-two elements combined w…
View article: The crystal structures, phase stabilities, electronic structures and bonding features of iridium borides from first-principles calculations
The crystal structures, phase stabilities, electronic structures and bonding features of iridium borides from first-principles calculations Open
We mainly probe into phase stabilities, structural characters, elastic anisotropy and bonding features of the iridium borides under ambient pressure.
View article: Ternary Mg-Nb-H polyhydrides under high pressure
Ternary Mg-Nb-H polyhydrides under high pressure Open
Magnesium based alloys are promising solid materials for hydrogen storage. However, it is a real challenge to synthesise hydrogen storage materials with high hydrogen storage capacity and low dehydrogenation temperature. Here, we have perf…
View article: The Impact of the Interactivity of Internet Celebrity Anchors on Consumers’ Purchase Intention
The Impact of the Interactivity of Internet Celebrity Anchors on Consumers’ Purchase Intention Open
The current study focuses on a novel and recently popular internet phenomenon – celebrity livestreaming marketing. As one of the primary advantages of livestreaming marketing by Internet celebrities, we propose that the timely interactivit…
View article: Phase stability and superconductivity of lead hydrides at high pressure
Phase stability and superconductivity of lead hydrides at high pressure Open
Density functional theory calculations and crystal structure predictions using the particle swarm optimization method have been combined to determine stable hydrides of lead under pressure. In contrast to other group-IVa hydrides, the stoi…
View article: Second group of high-pressure high-temperature lanthanide polyhydride superconductors
Second group of high-pressure high-temperature lanthanide polyhydride superconductors Open
Rare-earth polyhydrides formed under pressure are promising conventional superconductors, with the critical temperature Tc in compressed LaH10 almost reaching room temperature. Here, we report a systematic computational investigation of th…
View article: The Microstructure and Electronic Properties of Yttrium Oxide Doped With Cerium: A Theoretical Insight
The Microstructure and Electronic Properties of Yttrium Oxide Doped With Cerium: A Theoretical Insight Open
Trivalent Cerium (Ce3+) doped Yttrium Oxide (Y2O3) host crystal has drawn considerable interest due to its popular optical 5d-4f transition. The outstanding optical properties of Y2O3:Ce system have been demonstrated by previous studies bu…
View article: Mechanical properties of tantalum carbide from high-pressure/high-temperature synthesis and first-principles calculations
Mechanical properties of tantalum carbide from high-pressure/high-temperature synthesis and first-principles calculations Open
The mechanical strength of ceramic material TaC can be described well with atomistic simulations if realistic deformation models are considered.
View article: Probing the structure and electronic properties of beryllium doped boron clusters: A planar BeB16− cluster motif for metallo-borophene
Probing the structure and electronic properties of beryllium doped boron clusters: A planar BeB16− cluster motif for metallo-borophene Open
Beryllium-doped boron clusters display essential similarities to borophene (boron sheet) with a molecular structure characterized by remarkable properties, such as anisotropy, metallicity and high conductivity. Here we have determined low-…
View article: Initiation mechanisms and kinetic analysis of the isothermal decomposition of poly(α-methylstyrene): a ReaxFF molecular dynamics study
Initiation mechanisms and kinetic analysis of the isothermal decomposition of poly(α-methylstyrene): a ReaxFF molecular dynamics study Open
Thermal decomposition of the PαMS molecule is initiated by random cleavage of the C–C backbone in two mechanism modes.
View article: Probing the structural and electronic properties of zirconium doped boron clusters: Zr distorted B<sub>12</sub> ligand framework
Probing the structural and electronic properties of zirconium doped boron clusters: Zr distorted B<sub>12</sub> ligand framework Open
The lowest-energy structure ZrB12 shows that the dopant Zr atom breaks the triangle B3 present in other M@B12 clusters (M = Co, Rh, Ir) to form a quasi-linear B3 unit in the B12 motif and induce strong Zr–B interactions that enhance the st…
View article: Evolution of the Structural and Electronic Properties of Medium-Sized Sodium Clusters: A Honeycomb-Like Na<sub>20</sub> Cluster
Evolution of the Structural and Electronic Properties of Medium-Sized Sodium Clusters: A Honeycomb-Like Na<sub>20</sub> Cluster Open
Sodium is one of the best examples of a free-electron-like metal and of a certain technological interest. However, an unambiguous determination of the structural evolution of sodium clusters is challenging. Here, we performed an unbiased s…
View article: The In-Situ Stress Analysis of Casing Damage Wells in the Sixth Middle District Based on Kriging Interpolation Method
The In-Situ Stress Analysis of Casing Damage Wells in the Sixth Middle District Based on Kriging Interpolation Method Open
Casing damage is a common engineering problem, the causes of which mainly include two aspects: geological factors and engineering factors. In this paper, the application of the data of logging and hydraulic fracturing gives the calculation…