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The structure, elastic properties, and thermodynamic properties of cubic boron arsenide (c‐BAs) under high temperature and high pressure are studied based on first‐principles calculations. The obtained equilibrium structure and mechanical properties are in good agreement with other theoretical results. First, the phonon dispersion spectra at zero pressure and high pressure are calculated. The results...
Five dense B3N4 structures are established by substitution of C atoms with B atoms in the five hypothetical dense C3N4 phases. The structural, elastic, and electronic properties of the five B3N4 polymorphs are investigated through the first‐principles calculations. Our calculations indicate that c‐B3N4 is energetically favorable in the five structures. Through the calculations of formation enthalpy,...
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