Wei Luo

Keywords

• ab initio electronic structure calculations
• batterier
• energy storage
• finite element methods
• metal hydrides
• molecular dynamics
• structure prediction and properties of novel 2d materials

Publications

Recent publications

• Electronic topological transitions and mechanical properties of hafnium dioxide allotrope at high pressure (2023)
• Configuration stability and physical properties of new diamondene structure (2023)
• Janus Functionalized Boron-Nitride Nanosystems as a Potential Application for Absorber Layer in Solar Cells (2023)
• Unveiling the Enigma of Matter under Extreme Conditions (2023)
• First-principles calculations on superconductivity and H-diffusion kinetics in Mg-B-H phases under pressures (2023)

All publications

Articles

• Electronic topological transitions and mechanical properties of hafnium dioxide allotrope at high pressure (2023)
• Configuration stability and physical properties of new diamondene structure (2023)
• Janus Functionalized Boron-Nitride Nanosystems as a Potential Application for Absorber Layer in Solar Cells (2023)
• Unveiling the Enigma of Matter under Extreme Conditions (2023)
• First-principles calculations on superconductivity and H-diffusion kinetics in Mg-B-H phases under pressures (2023)
• Hydrogen-induced phase stability and phonon mediated-superconductivity in two-dimensional van der Waals Ti2C MXene monolayer (2023)
• Superconducting state of the van der Waals layered PdH2 structure at high pressure (2023)
• Role of anharmonicity in phonon-mediated superconductivity of quasi- van der Waals layered XP2 (X = As, Sb, Bi) structures (2023)
• Role of Lifshitz transition stabilized carbon hexagon structure from biaxial strain (2023)
• Reconciling experimental and theoretical stacking fault energies in face-centered cubic materials with the experimental twinning stress (2023)
• Strain engineering of the electrocatalytic activity of nitrogen-rich BeN4 Dirac monolayer for hydrogen evolution reaction (2023)
• Mechanical, electronic and thermodynamic properties of crystalline molecular hydrogen at high pressure (2023)
• Response of Nd3+ and Sm3+ precipitating into rhabdophane and the leaching mechanism of associated monazite ceramics (2023)
• Incorporation of Th⁴⁺ and Sr²⁺ into Rhabdophane/Monazite by Wet Chemistry (2023)
• Homogeneous immobilization of simulated actinides in rhabdophane and comparison of its leaching stability with monazite (2023)
• Phase stability, phonon, electronic, and optical properties of not-yet-synthesized CsScS2, CsYS2, and APmS(2) (A= Li, Na, K, Rb, Cs) materials (2022)
• High-capacity reversible hydrogen storage properties of metal-decorated nitrogenated holey graphenes (2022)
• Promise and reality of organic electrodes from materials design and charge storage perspective (2022)
• Network analysis reveals that the tumor suppressor lncRNA GAS5 acts as a double-edged sword in response to DNA damage in gastric cancer (2022)
• Revealing the superlative electrochemical properties of o-B2N2 monolayer in Lithium/Sodium-ion batteries (2022)
• Strong Optical Excitation and High Thermoelectric Performance in 2D Holey-Phosphorene Monolayer (2022)
• Flexible 3D porous boron nitride interconnected network as a high-performance Li-and Na-ion battery electrodes (2022)
• High-Pressure Structural Transformation Pathway and Electronic Properties of AgGaTe2 (2022)
• Biaxial stress and functional groups (T = O, F, and Cl) tuning the structural, mechanical, and electronic properties of monolayer molybdenum carbide (2022)
• Quadruple perovskite CaCu₃Fe₂Re₂O₁₂ (2022)
• 2D Janus and non-Janus diamanes with an in-plane negative Poisson's ratio for energy applications (2022)
• Superconducting Gap of Pressure Stabilized (Al0.5Zr0.5)H3 from Ab Initio Anisotropic Migdal-Eliashberg Theory (2022)
• Existence of yttrium allotrope with incommensurate host-guest structure at moderate pressure (2022)
• Pressure-induced lattice-dynamical stability and superconductivity of ternary pentahydride MgNiH₅ (2022)
• Lattice dynamic stability and electronic structures of ternary hydrides La(1-x)Y(x)H(3)via first-principles cluster expansion (2022)
• Large-Scale Screening of Interface Parameters in the WC/W System Using Classical Force Field and First-Principles Calculations (2021)
• High-Specific-Capacity and High-Performing Post-Lithium-Ion Battery Anode over 2D Black Arsenic Phosphorus (2021)
• Structural predictions of superconducting phase in tungsten ditellurides WTe2 from first-principles evolutionary techniques under high pressure (2021)
• Stabilization and electronic topological transition of hydrogen-rich metal Li₅MoH₁₁ under high pressures from first-principles predictions (2021)
• Bain Deformation Mechanism and Lifshitz Transition in Magnesium under High Pressure (2021)
• Enhanced overall water splitting under visible light of MoSSe vertical bar WSSe heterojunction by lateral interfacial engineering (2021)
• Structural stability, mechanical, electronic and optical behaviour of RbXS2 (X = Y and La) under high pressure (2020)
• Crystallography of low Z material at ultrahigh pressure (2020)
• Mechanical and electronic properties of van der Waals layered hcp PdH2 (2020)
• High exothermic dissociation in van der Waals like hexagonal two dimensional nitrogene from first-principles molecular dynamics (2020)
• Electronic structure and dynamic properties of two-dimensional W x Mo 1? (2020)
• Superior sensitivity of metal functionalized boron carbide (BC3) monolayer towards carbonaceous pollutants (2020)
• Exploring two-dimensional M2NS2 (M = Ti, V) MXenes based gas sensors for air pollutants (2020)
• Structure-based drug designing and immunoinformatics approach for SARS-CoV-2 (2020)
• Superconductivity of superhydride CeH(10)under high pressure (2020)
• Route to high-T-c superconductivity of BC7 via strong bonding of boron-carbon compound at high pressure (2020)
• Fluoride ion batteries (2020)
• Strain-Engineered Metal-Free h-B2O Monolayer as a Mechanocatalyst for Photocatalysis and Improved Hydrogen Evolution Reaction (2020)
• Pressure-induced reentrant transition in NbS3 phases (2019)
• Ground-state structure of semiconducting and superconducting phases in xenon carbides at high pressure (2019)
• MD study of C diffusion in WC/W interfaces observed in cemented carbides (2019)
• First principles study of C diffusion in WC/W interfaces observed in WC/Co tools after Ti-alloy machining (2019)
• Ultrahigh-pressure isostructural electronic transitions in hydrogen (2019)
• Modeling High-performing Batteries with Mxenes (2019)
• Accounting for the thermo-stability of PdHx (x=1-3) by density functional theory (2018)
• Metallized siligraphene nanosheets (SiC7) as high capacity hydrogen storage materials (2018)
• The High-Pressure Superconducting Phase of Arsenic (2018)
• The ideal commensurate value of Sc and the superconducting phase under high pressure (2018)
• Structural prediction of host-guest structure in lithium at high pressure (2018)
• Mechanical properties investigation on single-wall ZrO2 nanotubes (2018)
• Promising optical characteristics of zinc peroxide from first-principles investigation (2017)
• Necessary and sufficient elastic stability conditions in 21 quasicrystal Laue classes (2017)
• Manipulating energy storage characteristics of ultrathin boron carbide monolayer under varied scandium doping (2017)
• Exploring Doping Characteristics of Various Adatoms on Single-Layer Stanene (2017)
• Hexagonal Boron Nitride (h-BN) Sheets Decorated with OLi, ONa, and Li2F Molecules for Enhanced Energy Storage (2017)
• Hierarchical Aerographite nano-microtubular tetrapodal networks based electrodes as lightweight supercapacitor (2017)
• Anisotropic distortion and Lifshitz transition in alpha-Hf under pressure (2017)
• Formation and electronic properties of palladium hydrides and palladium-rhodium dihydride alloys under pressure (2017)
• High pressure-induced distortion in face-centered cubic phase of thallium (2016)
• Static and Dynamical Properties of heavy actinide Monopnictides of Lutetium (2016)
• Role of vacancies, light elements and rare-earth metals doping in CeO2 (2016)
• A new, layered monoclinic phase of Co3O4 at high pressure (2015)
• Stability of a new cubic monoxide of Thorium under pressure (2015)
• Pressure-induced zigzag phosphorus chain and superconductivity in boron monophosphide (2015)
• Cerium; Crystal Structure and Position in The Periodic Table (2014)
• Revealing an unusual transparent phase of superhard iron tetraboride under high pressure (2014)
• Improvement in the desorption of H-2 from the MgH2 (110) surface by means of doping and mechanical strain (2014)
• Lithium and Calcium Carbides with Polymeric Carbon Structures (2013)
• Formation of Nanofoam carbon and re-emergence of Superconductivity in compressed CaC6 (2013)
• Pressure-induced superconductivity in CaC₂ (2013)
• Single-layer MoS2 as an efficient photocatalyst (2013)
• The effects of strain and doping on the release of hydrogen fromthe MgH2(110) surface (2013)
• Evidence of a medium-range ordered phase and mechanical instabilities in strontium under high pressure (2012)
• Role of correlation and relativistic effects in MAX phases (2012)
• High pressure, mechanical, and optical properties of ZrW₂O₈ (2011)
• Dynamical stability of body center cubic iron at the Earth's core conditions (2010)
• Distortions and stabilization of simple-cubic calcium at high pressure and low temperature (2010)
• Electronic and elastic properties of CaF2 under high pressure from ab initio calculations (2009)
• Substitutional alloy of Ce and Al (2009)
• Study of Ti2SC under compression up to 47 GPa (2008)
• Magnetic Fe(n+1)AC(n) (n=1, 2, 3, and A = Al, Si, Ge) phases (2008)
• Electronic structure of a thermoelectric material (2008)
• NANOLAYERED MAX PHASES FROM ab initio CALCULATIONS (2008)
• Synthesis and compressive behavior of Cr2GeC up to 48 GPa (2008)
• First-principles calculations of the electronic structure and pressure-induced magnetic transition in siderite FeCO3 (2008)
• Elemental engineering (2008)
• Structural phase transition of vanadium at 69 GPa (2007)
• Noblest of all metals is structurally unstable at high pressure (2007)
• The unique high-pressure behavior of curiurn probed further using alloys (2007)
• Ab initio prediction of high-pressure structural phase transition in BaH2 (2007)
• High-pressure structural transitions in Cm and Am0.5Cm0.5 binary alloy (2006)
• Ab initio investigation on the phase stability of Ti3SiC2, Ti3Si0.5Ge0.5C2 and (2006)
• Structural phase transitions in brookite-type TiO2 under high pressure (2005)
• Relativistic Effects Driven Structural Phase Transition in Gold at High Pressure
• interfaceBuilder, a python tool for building and analyzing interfaces suitable for use in large screening applications
• Study of C diffusion in WC/W boundaries using Adaptive Kinetic Monte Carlo