High pressure phase stability, elastic anisotropy and electronic properties of BC2N
October-December, 2021 - Vol 16 Num. 4
Crystal lattice structure searching by Particle Swarm Optimization (PSO) and first-principles structural optimization have been used to explore polymorphs of BC2N, possessing sp3 hybridization, under a varying applied hydrostatic pressure. Two low Gibbs free energy structures were identified: one with a primitive...
High pressure phase stability, elastic anisotropy and electronic properties of BC2N
October-December, 2021
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