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Mechanical, Electronic, and Optical Properties of β-BO: First-Principles Calculations.

The mechanical, electronic, and optical properties of β-BO are calculated by first-principles. The structural optimization and all properties are calculated by the method of generalized gradient approximation - Perdew, Burke and Ernzerhof (PBE). The hardness of β-BO is 39 GPa under a pressure of 0 G...

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Published in:Zeitschrift für Naturforschung Section A: A Journal of Physical Sciences Vol. 72; no. 9; pp. 805 - 811
Main Authors: Ruike Yang, Shaowei Ma, Qun Wei, Zheng Du
Format: Article
Published: De Gruyter Sep2017
Subjects:
Optical properties
Optics
Hardness
Hard materials
Semiconductor characterization
Online Access:View this record in EBSCOhost