Crystal Structure Exploration of Boron Nitride Polymorphs using Anharmonic Downward Distortion Following Method with Potential Energy Surface Modified by the Inverse of Lattice Volume

Yoshitomo Kodaya,Takuto Oki,Hideo Yamakado,Hiroaki Tokoyama,Koichi Ohno

Crystal Structure Exploration of Boron Nitride Polymorphs using Anharmonic Downward Distortion Following Method with Potential Energy Surface Modified by the Inverse of Lattice Volume

2019

Yoshitomo Kodaya
Takuto Oki
Hideo Yamakado
Hiroaki Tokoyama
Koichi Ohno

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 modifie...

Keywords:

Chemical physics
Lattice (order)
Inorganic chemistry
Boron nitride
Inverse
Distortion
Crystal structure
Chemistry
Potential energy surface
Anharmonicity
Crystal structure prediction
Tight binding

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