Structural impact on the eigenenergy renormalization for carbon and silicon allotropes and boron nitride polymorphs
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DOI: 10.1103/physrevb.97.205104
Abstract: The phonon-induced renormalization of electronic band structures is investigated through first-principles calculations based on the density functional perturbation theory for nine materials with various crystal symmetries. Our results demonstrate that the magnitude of the zero-point… read more here.
Keywords: eigenenergy renormalization; boron nitride; renormalization; phonon ... See more keywords
Crystal Structure Exploration of Boron Nitride Polymorphs Using Anharmonic Downward Distortion Following Method with Potential Energy Surface Modified by the Inverse of Lattice Volume
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DOI: 10.1246/cl.190520
Abstract: 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... read more here.
Keywords: distortion following; boron nitride; anharmonic downward; nitride polymorphs ... See more keywords