Elastic stability and electronic structure of pyrite type PtN2: Ahard semiconductor

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The elastic properties and electronic structure of PtN2 withthe pyrite structure (PtN2(C2)) were studied with first-principlescalculations. The crystal structure is demonstrated to be elasticallystable with a lower energy than the metastable fluorite structureproposed before. The calculated shear modulus of 214 GPa suggests thatPtN2(C2) is harder than some well known hard materials such as TiN andSiC. The high elastic moduli are attributed to a stacking ofcorner-shared PtN6 octahedra bonded by strong N-N covalent bonding. Incontrast to the metallic fluorite-type phase, PtN2(C2) is semiconductingwith an indirect band gap.

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Yu, Rong; Zhan, Qian & Zhang, Xiao-Feng August 29, 2006.

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The elastic properties and electronic structure of PtN2 withthe pyrite structure (PtN2(C2)) were studied with first-principlescalculations. The crystal structure is demonstrated to be elasticallystable with a lower energy than the metastable fluorite structureproposed before. The calculated shear modulus of 214 GPa suggests thatPtN2(C2) is harder than some well known hard materials such as TiN andSiC. The high elastic moduli are attributed to a stacking ofcorner-shared PtN6 octahedra bonded by strong N-N covalent bonding. Incontrast to the metallic fluorite-type phase, PtN2(C2) is semiconductingwith an indirect band gap.

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  • Journal Name: Applied Physics Letters; Journal Volume: 88; Journal Issue: 5; Related Information: Journal Publication Date: January 31,2006

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  • Report No.: LBNL--59315
  • Grant Number: DE-AC02-05CH11231
  • DOI: 10.1063/1.2168683 | External Link
  • Office of Scientific & Technical Information Report Number: 903044
  • Archival Resource Key: ark:/67531/metadc881503

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  • August 29, 2006

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  • Sept. 22, 2016, 2:13 a.m.

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  • Sept. 29, 2016, 2:32 p.m.

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Yu, Rong; Zhan, Qian & Zhang, Xiao-Feng. Elastic stability and electronic structure of pyrite type PtN2: Ahard semiconductor, article, August 29, 2006; Berkeley, California. (digital.library.unt.edu/ark:/67531/metadc881503/: accessed August 17, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.