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...
| Published in: | Zeitschrift für Naturforschung Section A: A Journal of Physical Sciences Vol. 72; no. 9; pp. 805 - 811 |
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| Main Authors: | , , , |
| Format: | Article |
| Published: |
De Gruyter
Sep2017
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| Subjects: | |
| Online Access: | View this record in EBSCOhost |
| fields | @attributes: recordID: 1 pdfLink: plink: https://search.ebscohost.com/login.aspx?direct=true&db=hlh&AN=124783754&site=ehost-live header: @attributes: shortDbName: hlh uiTerm: 124783754 longDbName: Humanities International Complete uiTag: AN controlInfo: bkinfo: jinfo: jid: 09320784 FL07 jtl: Zeitschrift für Naturforschung Section A: A Journal of Physical Sciences issn: 09320784 maglogo: N pubinfo: dt: Sep2017 vid: 72 iid: 9 pid: 1734 pub: De Gruyter artinfo: ui: 124783754 10.1515/zna-2017-0155 ppf: 805 ppct: 6 formats: tig: atl: Mechanical, Electronic, and Optical Properties of β-BO: First-Principles Calculations. aug: au: Ruike Yang Shaowei Ma Qun Wei Zheng Du affil: School of Physics and Optoelectronic Engineering, Xidian University, Xi'an, Shaanxi 710071, P.R. China National Supercomputing Center in Shenzhen, Shenzhen 518055, P.R. China su: Optical properties Optics Hardness Hard materials Semiconductor characterization sug: subj: Optical properties Optics Hardness Hard materials Semiconductor characterization keyword: Boron Oxide Electronic Properties First-Principles Calculations Mechanical Properties Optical Properties ab: 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 GPa, which indicates that it belongs to a hard material. The band gap is indirect with a value of 1.836 eV, showing that β-BO is a semiconductor. The research of the electron localization function shows that the bonds of β-BO are covalent bonds, which can increase the stability of the compound. The phonon dispersion curves present the dynamical stability of β-BO under pressures of 0 and 50 GPa. The optical properties of β-BO are also calculated. In the energy range from 0 to 18 eV, β-BO presents high reflectivity; it has a strong absorption in the energy range from 3 to 18 eV. The refractive index results show that light propagates through the β-BO in a difficult manner in the energy range from 6.9 to 16.5 eV. In addition, the energy of the plasma frequency for β-BO is 16.6 eV and the peak value of the loss function is 13.6. These properties provide the basis for the development and application of β-BO. pubtype: Academic Journal doctype: Article src: R language: English refInfo: copyright: @attributes: flag: Y dt: @attributes: year: 2017 holdings: @attributes: islocal: N |
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