Pressure-Stabilized Semiconducting Electrides in Alkaline-Earth-Metal Subnitrides.
High pressure is able to modify profoundly the chemical bonding and generate new phase structures of materials with chemical and physical properties not accessible at ambient conditions. We here report an unprecedented phenomenon on the pressure-induced formation of semiconducting electrides via com...
| Publicado en: | Journal of the American Chemical Society Vol. 139; no. 39; pp. 13798 - 13804 |
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| Autores principales: | , , , , |
| Formato: | Artículo |
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American Chemical Society
10/4/2017
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| Materias: | |
| Acceso en línea: | Ver este registro en EBSCOhost |
| fields | @attributes: recordID: 1 pdfLink: plink: https://search.ebscohost.com/login.aspx?direct=true&db=hlh&AN=125518948&site=ehost-live header: @attributes: shortDbName: hlh uiTerm: 125518948 longDbName: Humanities International Complete uiTag: AN controlInfo: bkinfo: jinfo: jid: 00027863 ACS jtl: Journal of the American Chemical Society issn: 00027863 maglogo: N pubinfo: dt: 10/4/2017 vid: 139 iid: 39 pid: 997 pub: American Chemical Society artinfo: ui: 125518948 10.1021/jacs.7b07016 ppf: 13798 ppct: 6 formats: tig: atl: Pressure-Stabilized Semiconducting Electrides in Alkaline-Earth-Metal Subnitrides. aug: au: Yunwei Zhang Weikang Wu Yanchao Wang Yang, Shengyuan A. Yanming Ma affil: State Key Lab of Superhard Materials, College of Physics, Jilin University, Changchun 130012, China Beijing Computational Science Research Center, Beijing 100084, China Research Laboratory for Quantum Materials, Singapore University of Technology and Design, Singapore 487372, Singapore International Center of Future Science, Jilin University, Changchun 130012, China su: High pressure chemistry Chemical bonds Semiconductor nanoparticles X-ray diffraction sug: subj: High pressure chemistry Chemical bonds Semiconductor nanoparticles X-ray diffraction ab: High pressure is able to modify profoundly the chemical bonding and generate new phase structures of materials with chemical and physical properties not accessible at ambient conditions. We here report an unprecedented phenomenon on the pressure-induced formation of semiconducting electrides via compression of layered alkaline-earth subnitrides CaN, SrN, and Ba2N that are conducting electrides with loosely confined electrons in the interlayer voids at ambient pressure. Our extensive first-principles swarm structure searches identified the high-pressure semiconducting electride phases of a tetragonal ... structure for CaN and a monoclinic Cc structure shared by SrN and BaN, both of which contain atomic-size cavities with paring electrons distributed within. These electride structures are validated by the excellent agreement between the simulated X-ray diffraction patterns and the experimental data available. We attribute the emergence of the semiconducting electride phases to the p-d hybridization on alkaline-earth-metal atoms under compression as well as the filling of the p-d hybridized band due to the interaction between Ca and N. Our work provides a unique example of pressure-induced metal-to-semiconductor transition in compound materials and reveals unambiguously the electron-confinement topology change between different types of electrides. 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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