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Three morphologies of two-dimension Boron with metallicity have been successfully synthetized by experiments. To access the potential of β12 borophene (□) and χ3 borophene monolayer (◇) as anode materials for lithium ion batteries, first-principles calculations based on density functional theory (DFT) are performed. Lithium atom is preferentially absorbed over the center of the hexagonal B atom hollow...
First-principles investigation of elastic, electronic, and optical properties of orthorhombic Na3AlF6 has been carried out by DFT using plane-wave pseudo-potentials within the LDA and GGA. Calculated lattice parameters agree well with experimental results. From calculated elastic constants, Na3AlF6 is a mechanically stable anisotropic and behaves in a ductile manner. Electronic structure analysis...
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