15 hasil untuk "Ming-Fa Lin"
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Artikel Jurnal Teks lengkap
Essential Electronic Properties of Silicon Nanotubes
In this work, the various electronic properties of silicon nanotubes (SiNTs) were investigated by the density functional theory. The cooperative and competitive relationships between the chiral angle, periodic boundary conditions, and multi-orbital hybridizations create unusual narrow gaps and…
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Feature-rich magneto-electronic properties of bismuthene
The generalized tight-binding model, being based on the spin-dependent sublattices, is developed to explore the magnetic quantization of monolayer bismuthene. The sp ^3 orbital hybridizations, site energies, nearest and next-nearest hopping integrals, spin–orbital interactions and magnetic field (…
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Excitonic effects in the optical spectra of Li2SiO3 compound
Abstract Li2SiO3 compound exhibits unique electronic and optical properties. The state-of-the-art analyses, which based on first-principle calculations, have successfully confirmed the concise physical/chemical picture and the orbital bonding in Li–O and Si–O bonds. Especially, the unusual optical…
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Geometric and Electronic Properties of Monolayer HfX2 (X = S, Se, or Te): A First-Principles Calculation
The essential properties of monolayer HfX2 (X = S, Se, or Te) are fully explored by first-principles calculations. The optimal lattice symmetries, sublattice buckling, electronic energy spectra, and density of states are systematically investigated. Monolayer HfS2, HfSe2, and HfTe2, respectively…
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Diversified Phenomena in Metal- and Transition-Metal-Adsorbed Graphene Nanoribbons
Adatom-adsorbed graphene nanoribbons (GNRs) have gained much attention owing to the tunable electronic and magnetic properties. The metal (Bi, Al)/transition metal (Ti, Fe, Co, Ni) atoms could provide various outermost orbitals for the multi-orbital hybridizations with the out-of-plane π bondings…
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Optical properties of monolayer tinene in electric fields
Abstract The absorption spectra of monolayer tinene in perpendicular electric fields are studied by the tight-binding model. There are three kinds of special structures, namely shoulders, logarithmical symmetric peaks and asymmetric peaks in the square-root form, corresponding to the optical…
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Alkali-created rich properties in grapheme nanoribbons: Chemical bondings
Abstract The alkali-adsorbed graphene nanoribbons exhibit the feature-rich electronic and magnetic properties. From the first-principles calculations, there are only few adatom-dominated conduction bands, and the other conduction and valence bands are caused by carbon atoms. A lot of free electrons…
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Essential Electronic Properties of Stage-1 Li/Li+-Graphite-Intercalation Compounds for Different Concentrations
We use first-principles calculations within the density functional theory (DFT) to explore the electronic properties of stage-1 Li- and Li+-graphite-intercalation compounds (GIC) for different concentrations of LiCx/Li+Cx, with x = 6, 12, 18, 24, 32 and 36. The essential properties, e.g., geometric…
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Geometric and Electronic Properties of Li2GeO3
The 3D ternary Li2GeO3 compound, which could serve as the electrolyte material in Li+-based batteries, exhibits an unusual lattice symmetry (orthorhombic crystal), band structure, charge density distribution and density of states. The essential properties are fully explored through the…
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Rich p-type-doping phenomena in boron-substituted silicene systems
The essential properties of monolayer silicene greatly enriched by boron substitutions are thoroughly explored through first-principles calculations. Delicate analyses are conducted on the highly non-uniform Moire superlattices, atom-dominated band structures, charge density distributions and atom-…
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Diverse Properties of Carbon-Substituted Silicenes
The theoretical framework, which is built from the first-principles results, is successfully developed for investigating emergent two-dimensional materials, as it is clearly illustrated by carbon substitution in silicene. By the delicate VASP calculations and analyses, the multi-orbital…
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Feature-Rich Geometric and Electronic Properties of Carbon Nanoscrolls
How to form carbon nanoscrolls with non-uniform curvatures is worthy of a detailed investigation. The first-principles method is suitable for studying the combined effects due to the finite-size confinement, the edge-dependent interactions, the interlayer atomic interactions, the mechanical…
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Artikel Jurnal
Orbital-hybridization-created optical excitations in Li2GeO3
Abstract The three-dimensional ternary Li2GeO3 compound presents various unusual essential properties. The main features are thoroughly explored from the first-principles calculations. The concise pictures, the critical orbital hybridizations in Li–O and Ge–O bonds, are clearly examined through the…