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Chemistry Letters, Vol.48, No.11, 1288-1291, 2019
Crystal Structure Exploration of Boron Nitride Polymorphs Using Anharmonic Downward Distortion Following Method with Potential Energy Surface Modified by the Inverse of Lattice Volume
The boron nitride polymorphs were explored using the anharmonic downward distortion following (ADDF) method with the energy value of the density functional-based tight binding approximation modified by the inverse of the volume of a unit cell. Twelve novel boron nitride polymorphs were discovered. Previously, it has been difficult to search reaction pathways connecting two-dimensional structures such as hexagonal boron nitride to three-dimensional structures using the ADDF method. This problem was partially resolved using this approach.