Ab initio calculations of boron and its carbides

作者: Leonard Kleinman

DOI: 10.1063/1.40861

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摘要: We discuss the energy bands, lattice constants, atomic positions, charge density contours, cohesive energies, formation enthalpies, and free energies of B12C3, B13C2, B12 obtained from ab initio self‐consistent pseudopotential calculations.

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