First-Principles Study of Novel Two-dimensional Materials Cr4BA (A=C, N)
DOI:
https://doi.org/10.54691/5145y710Keywords:
Two-dimensional Structure; First Principles; Energy Band Structure; Density of States.Abstract
For material research, it is important to have an in-depth understanding of the basic laws of crystal structure. For materials, their properties are inextricably linked to their structure, that is, the structure determines the properties, which in turn affects their application. Therefore, the study of the electronic properties of materials is more helpful for us to understand and apply the properties of materials. The electronic properties of novel two-dimensional materials Cr4BA (A=C, N) predicted based on first-principles were studied, namely, the phonon spectrum, band structure, and density of states of the two-dimensional materials Cr4BA (A=C, N) were analyzed. It is shown that the Cr4BA (A=C, N) structure has metallic properties and dynamic stability.
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